2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium

C31H36N+ — CID 170142446

IUPAC2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium
SMILESCc1ccc(-c2cccc[n+]2CCCCCC2CC=CC=C2c2ccccc2C)c(C)c1
InChIInChI=1S/C31H36N/c1-24-19-20-29(26(3)23-24)31-18-10-12-22-32(31)21-11-4-5-14-27-15-7-9-17-30(27)28-16-8-6-13-25(28)2/h6-10,12-13,16-20,22-23,27H,4-5,11,14-15,21H2,1-3H3/q+1
InChIKeyONCHHOQXPVDLEC-UHFFFAOYSA-N
MW422.64 g/mol
LogP7.79
Rot. Bonds8

About 2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium

2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium (PubChem CID 170142446) has the molecular formula C31H36N+ and a molecular weight of 422.64 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium
PubChem CID170142446
Molecular FormulaC31H36N+
Molecular Weight422.64 g/mol
Exact Mass422.28
IUPAC Name2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium
SMILESCc1ccc(-c2cccc[n+]2CCCCCC2CC=CC=C2c2ccccc2C)c(C)c1
InChIInChI=1S/C31H36N/c1-24-19-20-29(26(3)23-24)31-18-10-12-22-32(31)21-11-4-5-14-27-15-7-9-17-30(27)28-16-8-6-13-25(28)2/h6-10,12-13,16-20,22-23,27H,4-5,11,14-15,21H2,1-3H3/q+1
InChIKeyONCHHOQXPVDLEC-UHFFFAOYSA-N
XLogP7.79
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium?
The IUPAC name of 2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium (CID 170142446) is 2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium?
The canonical SMILES for 2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium is Cc1ccc(-c2cccc[n+]2CCCCCC2CC=CC=C2c2ccccc2C)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium?
The InChIKey is ONCHHOQXPVDLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N/c1-24-19-20-29(26(3)23-24)31-18-10-12-22-32(31)21-11-4-5-14-27-15-7-9-17-30(27)28-16-8-6-13-25(28)2/h6-10,12-13,16-20,22-23,27H,4-5,11,14-15,21H2,1-3H3/q+1.
What are the key properties of 2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium?
2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium has a molecular weight of 422.64 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-1-[5-[2-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]pentyl]pyridin-1-ium is sourced from PubChem (CID 170142446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).