[(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium

C21H22N3+ — CID 6426936

IUPAC[(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium
SMILESCC1=C/C(=C(/c2ccc(N)cc2)c2ccc(N)c(C)c2)C=CC1=[NH2+]
InChIInChI=1S/C21H21N3/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17/h3-12,23H,22,24H2,1-2H3/p+1/b21-16-,23-19?
InChIKeyRJAMLLTWCQCKGI-CYYCFYCUSA-O
MW316.43 g/mol
LogP2.68
Rot. Bonds2

About [(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium

[(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 6426936) has the molecular formula C21H22N3+ and a molecular weight of 316.43 g/mol. Its IUPAC name is [(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Name[(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID6426936
Molecular FormulaC21H22N3+
Molecular Weight316.43 g/mol
Exact Mass316.18
IUPAC Name[(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium
SMILESCC1=C/C(=C(/c2ccc(N)cc2)c2ccc(N)c(C)c2)C=CC1=[NH2+]
InChIInChI=1S/C21H21N3/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17/h3-12,23H,22,24H2,1-2H3/p+1/b21-16-,23-19?
InChIKeyRJAMLLTWCQCKGI-CYYCFYCUSA-O
XLogP2.68
TPSA77.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline
CID 18939149
4-[(4-amino-3-methylphenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline;hydrochloride
CID 14454445
4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline
CID 20634086
4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
CID 12447
[4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium
CID 20634085
4-aminophenol;2-methylbenzene-1,4-diamine
CID 160894868
2-methylbenzene-1,4-diamine;sulfane
CID 174900310
4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
CID 101427600
4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]aniline
CID 70648511
4-amino-3-hydroxybenzoic acid;4-amino-3-methylbenzoic acid
CID 70365810
4-amino-3-methyl-N-oxobenzamide
CID 89119624
[4-[(4-aminophenyl)-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium
CID 91376355

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of [(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium (CID 6426936) is [(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for [(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for [(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium is CC1=C/C(=C(/c2ccc(N)cc2)c2ccc(N)c(C)c2)C=CC1=[NH2+].
What is the InChIKey of [(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is RJAMLLTWCQCKGI-CYYCFYCUSA-O. The full InChI is InChI=1S/C21H21N3/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17/h3-12,23H,22,24H2,1-2H3/p+1/b21-16-,23-19?.
What are the key properties of [(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium?
[(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 316.43 g/mol, XLogP of 2.68, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 6426936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).