[4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium

C22H26N3+ — CID 20634085

IUPAC[4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium
SMILESCC1=CC(=C(c2ccc(N)c(C)c2)c2ccc(N)c(C)c2)C=CC1[NH3+]
InChIInChI=1S/C22H25N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,19H,23-25H2,1-3H3/p+1
InChIKeyOOSIWXXPHREVPL-UHFFFAOYSA-O
MW332.47 g/mol
LogP3.40
Rot. Bonds2

About [4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium

[4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium (PubChem CID 20634085) has the molecular formula C22H26N3+ and a molecular weight of 332.47 g/mol. Its IUPAC name is [4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium.

Molecular Properties

Compound Name[4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium
PubChem CID20634085
Molecular FormulaC22H26N3+
Molecular Weight332.47 g/mol
Exact Mass332.21
IUPAC Name[4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium
SMILESCC1=CC(=C(c2ccc(N)c(C)c2)c2ccc(N)c(C)c2)C=CC1[NH3+]
InChIInChI=1S/C22H25N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,19H,23-25H2,1-3H3/p+1
InChIKeyOOSIWXXPHREVPL-UHFFFAOYSA-O
XLogP3.40
TPSA79.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline
CID 20634086
[(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium
CID 6426936
4-[(4-amino-3-methylphenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline;hydrochloride
CID 14454445
4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline
CID 18939149
4-amino-3-methyl-N-oxobenzamide
CID 89119624
2-methylbenzene-1,4-diamine;sulfane
CID 174900310
2-methyl-4-[(Z)-1-methylsulfanylprop-1-enyl]aniline
CID 143935296
1-(4-amino-3-methylphenyl)prop-2-en-1-one
CID 116553934
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418
4-amino-3-hydroxybenzoic acid;4-amino-3-methylbenzoic acid
CID 70365810
2,4-dimethylaniline;methanol
CID 70633605
ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane
CID 143935348

Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium?
The IUPAC name of [4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium (CID 20634085) is [4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium.
What is the SMILES notation for [4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium?
The canonical SMILES for [4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium is CC1=CC(=C(c2ccc(N)c(C)c2)c2ccc(N)c(C)c2)C=CC1[NH3+].
What is the InChIKey of [4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium?
The InChIKey is OOSIWXXPHREVPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,19H,23-25H2,1-3H3/p+1.
What are the key properties of [4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium?
[4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium has a molecular weight of 332.47 g/mol, XLogP of 3.40, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium is sourced from PubChem (CID 20634085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).