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3-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)-n-[2-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)ethyl]-n,n-dimethylpropan-1-aminium Chloride

UUID 2a3dae32-85c5-40c2-9e8b-2c8740136ce0
Deprecated yes
Replaced By e7aedc1c-a867-47af-906d-28b71cf9cc3a
Flow Object IDfo-7f880305a0c38460
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 78181-99-4
EC Numbers 278-859-8
prefLabel
Language Value Provenance
en 3-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)-n-[2-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)ethyl]-n,n-dimethylpropan-1-aminium Chloride
altLabel ⓘ
Language Value Provenance
en 1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]-<em>N</em>-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]ethyl]-<em>N</em>,<em>N</em>-dimethyl-, chloride (1:1)
en 1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]-<em>N</em>-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]ethyl]-<em>N</em>,<em>N</em>-dimethyl-, chloride
References
Shared Properties
Predicate Value
InChIKey DLNMMVNCTSAPOW-LMKNCCGPSA-M, DLNMMVNCTSAPOW-UHFFFAOYSA-M
InChI InChI=1S/C35H46N5O4.ClH/c1-7-38(8-2)32-16-12-28(13-17-32)24-30(26-36)34(41)43-22-11-20-40(5,6)21-23-44-35(42)31(27-37)25-29-14-18-33(19-15-29)39(9-3)10-4;/h12-19,24-25H,7-11,20-23H2,1-6H3;1H/q+1;/p-1, InChI=1S/C35H46N5O4.ClH/c1-7-38(8-2)32-16-12-28(13-17-32)24-30(26-36)34(41)43-22-11-20-40(5,6)21-23-44-35(42)31(27-37)25-29-14-18-33(19-15-29)39(9-3)10-4;/h12-19,24-25H,7-11,20-23H2,1-6H3;1H/q+1;/p-1/b30-24+,31-25+;
IUPAC name 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]-1-oxoprop-2-enoxy]ethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]-1-oxoprop-2-enoxy]propyl]-dimethylammonium chloride, 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]acryloyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]acryloyl]oxypropyl]-dimethyl-ammonium chloride, 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethyl-ammonium chloride, 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethyl-azanium chloride, 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride, 2-[2-cyano-3-[4-(diethylamino)phenyl]-1-oxoprop-2-enoxy]ethyl-[3-[2-cyano-3-[4-(diethylamino)phenyl]-1-oxoprop-2-enoxy]propyl]-dimethylammonium chloride, 2-[2-cyano-3-[4-(diethylamino)phenyl]acryloyl]oxyethyl-[3-[2-cyano-3-[4-(diethylamino)phenyl]acryloyl]oxypropyl]-dimethyl-ammonium chloride, 2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethyl-ammonium chloride, 2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethyl-azanium chloride, 2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride
Molecular formula C35H46ClN5O4
SMILES CCN(CC)C1=CC=C(C=C1)/C=C(\C#N)/C(=O)OCCC[N+](C)(C)CCOC(=O)/C(=C/C2=CC=C(C=C2)N(CC)CC)/C#N.[Cl-], CCN(CC)C1=CC=C(C=C1)C=C(C#N)C(=O)OCCC[N+](C)(C)CCOC(=O)C(=CC2=CC=C(C=C2)N(CC)CC)C#N.[Cl-]

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 2a3dae32-85c5-40c2-9e8b-2c8740136ce0 3-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)-n-[2-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)ethyl]-n,n-dimethylpropan-1-aminium chloride

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 — consensus_match group_key=3-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)-n-[2-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)ethyl]-n,n-dimethylpropan-1-aminiumchloride||dimension=Environmental > media=Water > water_body=Ocean; cas=78181-99-4; added Common Chemistry CAS names as altLabel: 1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]-<em>N</em>-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]ethyl]-<em>N</em>,<em>N</em>-dimethyl-, chloride (1:1), 1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]-<em>N</em>-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]ethyl]-<em>N</em>,<em>N</em>-dimethyl-, chloride; object_uuid=fo-7f880305a0c38460
cas_match_labels 1 — consensus_match group_key=3-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)-n-[2-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)ethyl]-n,n-dimethylpropan-1-aminiumchloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'78181-99-4': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-7f880305a0c38460: {'78181-99-4': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]-<em>N</em>-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]ethyl]-<em>N</em>,<em>N</em>-dimethyl-, chloride (1:1)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:78181-99-4', 'https://commonchemistry.cas.org/detail?cas_rn=78181-99-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]-<em>N</em>-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]ethyl]-<em>N</em>,<em>N</em>-dimethyl-, chloride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:78181-99-4', 'https://commonchemistry.cas.org/detail?cas_rn=78181-99-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=3-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)-n-[2-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)ethyl]-n,n-dimethylpropan-1-aminiumchloride||dimension=Environmental > media=Water > water_body=Ocean; cas=78181-99-4; added Common Chemistry CAS names as altLabel: 1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]-<em>N</em>-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]ethyl]-<em>N</em>,<em>N</em>-dimethyl-, chloride (1:1), 1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]-<em>N</em>-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]ethyl]-<em>N</em>,<em>N</em>-dimethyl-, chloride; object_uuid=fo-7f880305a0c38460
cas_match_labels None {'78181-99-4': 'exactMatch'} group_key=3-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)-n-[2-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)ethyl]-n,n-dimethylpropan-1-aminiumchloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'78181-99-4': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-7f880305a0c38460: {'78181-99-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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        "2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethyl-ammonium chloride",
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        "2-[2-cyano-3-[4-(diethylamino)phenyl]acryloyl]oxyethyl-[3-[2-cyano-3-[4-(diethylamino)phenyl]acryloyl]oxypropyl]-dimethyl-ammonium chloride",
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        "2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethyl-azanium chloride",
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