[4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium

C32H38N4+2 — CID 155634777

IUPAC[4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium
SMILESC=CCN(CC=C)c1ccc(N(C)c2ccc([N+](C)=C3C=CC(=[N+](CC=C)CC=C)C=C3)cc2)cc1
InChIInChI=1S/C32H38N4/c1-7-23-35(24-8-2)31-19-15-29(16-20-31)33(5)27-11-13-28(14-12-27)34(6)30-17-21-32(22-18-30)36(25-9-3)26-10-4/h7-22H,1-4,23-26H2,5-6H3/q+2
InChIKeyRCWGKGNLSNLWLU-UHFFFAOYSA-N
MW478.68 g/mol
LogP6.30
Rot. Bonds12

About [4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium

[4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium (PubChem CID 155634777) has the molecular formula C32H38N4+2 and a molecular weight of 478.68 g/mol. Its IUPAC name is [4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium.

Molecular Properties

Compound Name[4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium
PubChem CID155634777
Molecular FormulaC32H38N4+2
Molecular Weight478.68 g/mol
Exact Mass478.31
IUPAC Name[4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium
SMILESC=CCN(CC=C)c1ccc(N(C)c2ccc([N+](C)=C3C=CC(=[N+](CC=C)CC=C)C=C3)cc2)cc1
InChIInChI=1S/C32H38N4/c1-7-23-35(24-8-2)31-19-15-29(16-20-31)33(5)27-11-13-28(14-12-27)34(6)30-17-21-32(22-18-30)36(25-9-3)26-10-4/h7-22H,1-4,23-26H2,5-6H3/q+2
InChIKeyRCWGKGNLSNLWLU-UHFFFAOYSA-N
XLogP6.30
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium
CID 155634766
4-[bis(prop-2-enyl)amino]benzonitrile
CID 15882264
4-[4-[bis(prop-2-enyl)amino]phenyl]sulfanyl-N,N-bis(prop-2-enyl)aniline
CID 139763508
4-[3-[4-[bis(prop-2-enyl)amino]phenyl]pentan-3-yl]-N,N-bis(prop-2-enyl)aniline
CID 139763507
4-prop-2-enoxy-N,N-bis(prop-2-enyl)aniline
CID 11817064
4-[ethyl(prop-2-enyl)amino]benzonitrile
CID 78958833
N-methyl-4-nitro-N-prop-2-enylaniline
CID 19702684
methyl 4-[bis(prop-2-enyl)amino]benzoate
CID 11806509
CID 11374036
CID 11374036
3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317597
4-[[4-[bis(prop-2-enyl)amino]phenyl]-phenylmethyl]-N,N-bis(prop-2-enyl)aniline
CID 70463488
4-phenyldiazenyl-N,N-bis(prop-2-enyl)aniline
CID 13007572

Frequently Asked Questions

What is the IUPAC name of [4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium?
The IUPAC name of [4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium (CID 155634777) is [4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium.
What is the SMILES notation for [4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium?
The canonical SMILES for [4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium is C=CCN(CC=C)c1ccc(N(C)c2ccc([N+](C)=C3C=CC(=[N+](CC=C)CC=C)C=C3)cc2)cc1.
What is the InChIKey of [4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium?
The InChIKey is RCWGKGNLSNLWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4/c1-7-23-35(24-8-2)31-19-15-29(16-20-31)33(5)27-11-13-28(14-12-27)34(6)30-17-21-32(22-18-30)36(25-9-3)26-10-4/h7-22H,1-4,23-26H2,5-6H3/q+2.
What are the key properties of [4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium?
[4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium has a molecular weight of 478.68 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[bis(prop-2-enyl)amino]-N-methylanilino]phenyl]-[4-bis(prop-2-enyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-methylazanium is sourced from PubChem (CID 155634777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).