[(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium

C19H16ClN4+ — CID 7307905

IUPAC[(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium
SMILESN#C[C@@H]1C(=[NH2+])C(C#N)(C#N)[C@H](c2ccc(Cl)cc2)[C@H]2CCCC=C12
InChIInChI=1S/C19H15ClN4/c20-13-7-5-12(6-8-13)17-15-4-2-1-3-14(15)16(9-21)18(24)19(17,10-22)11-23/h3,5-8,15-17,24H,1-2,4H2/p+1/t15-,16-,17+/m0/s1
InChIKeyQNIIAEDOEKZPPW-YESZJQIVSA-O
MW335.82 g/mol
LogP2.54
Rot. Bonds1

About [(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium

[(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium (PubChem CID 7307905) has the molecular formula C19H16ClN4+ and a molecular weight of 335.82 g/mol. Its IUPAC name is [(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium.

Molecular Properties

Compound Name[(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium
PubChem CID7307905
Molecular FormulaC19H16ClN4+
Molecular Weight335.82 g/mol
Exact Mass335.11
IUPAC Name[(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium
SMILESN#C[C@@H]1C(=[NH2+])C(C#N)(C#N)[C@H](c2ccc(Cl)cc2)[C@H]2CCCC=C12
InChIInChI=1S/C19H15ClN4/c20-13-7-5-12(6-8-13)17-15-4-2-1-3-14(15)16(9-21)18(24)19(17,10-22)11-23/h3,5-8,15-17,24H,1-2,4H2/p+1/t15-,16-,17+/m0/s1
InChIKeyQNIIAEDOEKZPPW-YESZJQIVSA-O
XLogP2.54
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium
CID 7307232
(1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11898431
(1S,4R,4aR)-4-[4-(dimethylamino)phenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6957627
2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73129400
[(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium
CID 7223781
(1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6929671
4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73130254
(1S,4S,4aS)-4-(1,3-dimethylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949198
(8R,8aR)-8-(4-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7241288
ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 11859201
(1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11862508
(4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1237904

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium?
The IUPAC name of [(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium (CID 7307905) is [(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium.
What is the SMILES notation for [(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium?
The canonical SMILES for [(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium is N#C[C@@H]1C(=[NH2+])C(C#N)(C#N)[C@H](c2ccc(Cl)cc2)[C@H]2CCCC=C12.
What is the InChIKey of [(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium?
The InChIKey is QNIIAEDOEKZPPW-YESZJQIVSA-O. The full InChI is InChI=1S/C19H15ClN4/c20-13-7-5-12(6-8-13)17-15-4-2-1-3-14(15)16(9-21)18(24)19(17,10-22)11-23/h3,5-8,15-17,24H,1-2,4H2/p+1/t15-,16-,17+/m0/s1.
What are the key properties of [(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium?
[(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium has a molecular weight of 335.82 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium is sourced from PubChem (CID 7307905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).