4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine

C20H21N4+ — CID 76699706

IUPAC4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine
SMILESCN(N=Cc1cc[n+](C)cc1)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C20H21N4/c1-23-14-12-17(13-15-23)16-21-24(2)20-10-8-19(9-11-20)22-18-6-4-3-5-7-18/h3-16,22H,1-2H3/q+1
InChIKeyYRAYVJFGYNVBOY-UHFFFAOYSA-N
MW317.42 g/mol
LogP3.72
Rot. Bonds5

About 4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine

4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine (PubChem CID 76699706) has the molecular formula C20H21N4+ and a molecular weight of 317.42 g/mol. Its IUPAC name is 4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine
PubChem CID76699706
Molecular FormulaC20H21N4+
Molecular Weight317.42 g/mol
Exact Mass317.18
IUPAC Name4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine
SMILESCN(N=Cc1cc[n+](C)cc1)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C20H21N4/c1-23-14-12-17(13-15-23)16-21-24(2)20-10-8-19(9-11-20)22-18-6-4-3-5-7-18/h3-16,22H,1-2H3/q+1
InChIKeyYRAYVJFGYNVBOY-UHFFFAOYSA-N
XLogP3.72
TPSA31.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 76745592
2-fluoro-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline
CID 22957472
N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 23117094
N-[(E)-benzylideneamino]-4-fluoro-N-methylaniline
CID 141421369
6-[methyl(phenyl)hydrazinylidene]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]cyclohexa-2,4-dien-1-amine
CID 141093752
N-methyl-N-[(E)-[1-[2-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 58121438
N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline
CID 143565582
N,N-diethyl-4-[[methyl(phenyl)hydrazinylidene]methyl]aniline
CID 54333940
4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline
CID 172976061
N-phenyl-4-[(E)-[(E)-[4-(N-phenylanilino)phenyl]methylidenehydrazinylidene]methyl]aniline
CID 154979781
4-[(1,3-dimethyl-1H-imidazole-1,3-diium-2-yl)diazenyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzene-1,4-diamine;methane;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline
CID 159877224
N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide
CID 172919753

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine (CID 76699706) is 4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine is CN(N=Cc1cc[n+](C)cc1)c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine?
The InChIKey is YRAYVJFGYNVBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N4/c1-23-14-12-17(13-15-23)16-21-24(2)20-10-8-19(9-11-20)22-18-6-4-3-5-7-18/h3-16,22H,1-2H3/q+1.
What are the key properties of 4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine?
4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine has a molecular weight of 317.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-1-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 76699706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).