5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C73H80N3+3 — CID 159678541

IUPAC5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1ccc(-c2ccc(C3CCCC3)cc2)c[n+]1C.Cc1ccccc1-c1ccc(-c2cccc(C3CCCCC3)c2)c[n+]1C.[2H]C1(c2ccc(-c3ccc(-c4ccccc4C)[n+](C)c3)cc2)CCCC1
InChIInChI=1S/C25H28N.2C24H26N/c1-19-9-6-7-14-24(19)25-16-15-23(18-26(25)2)22-13-8-12-21(17-22)20-10-4-3-5-11-20;2*1-18-7-3-6-10-23(18)24-16-15-22(17-25(24)2)21-13-11-20(12-14-21)19-8-4-5-9-19/h6-9,12-18,20H,3-5,10-11H2,1-2H3;2*3,6-7,10-17,19H,4-5,8-9H2,1-2H3/q3*+1/i;19D;
InChIKeyPCYLTCMHQZQWMW-AKZRXBSMSA-N
MW1000.47 g/mol
LogP17.82
Rot. Bonds9

About 5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 159678541) has the molecular formula C73H80N3+3 and a molecular weight of 1000.47 g/mol. Its IUPAC name is 5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID159678541
Molecular FormulaC73H80N3+3
Molecular Weight1000.47 g/mol
Exact Mass999.64
IUPAC Name5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1ccc(-c2ccc(C3CCCC3)cc2)c[n+]1C.Cc1ccccc1-c1ccc(-c2cccc(C3CCCCC3)c2)c[n+]1C.[2H]C1(c2ccc(-c3ccc(-c4ccccc4C)[n+](C)c3)cc2)CCCC1
InChIInChI=1S/C25H28N.2C24H26N/c1-19-9-6-7-14-24(19)25-16-15-23(18-26(25)2)22-13-8-12-21(17-22)20-10-4-3-5-11-20;2*1-18-7-3-6-10-23(18)24-16-15-22(17-25(24)2)21-13-11-20(12-14-21)19-8-4-5-9-19/h6-9,12-18,20H,3-5,10-11H2,1-2H3;2*3,6-7,10-17,19H,4-5,8-9H2,1-2H3/q3*+1/i;19D;
InChIKeyPCYLTCMHQZQWMW-AKZRXBSMSA-N
XLogP17.82
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.47
LogP ≤ 517.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)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

Related Compounds

5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 160511733
5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 159361372
5-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777927
4-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 163702671
4-[6-(4-cyclohexylphenyl)naphthalen-2-yl]-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830081
5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777940
5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium
CID 160708706
5-cyclohexyl-4-[6-(4-cyclopentylphenyl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829935
5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777923
6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170405417
5-(6-cyclohexylnaphthalen-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829940
4-(6-cyclohexylnaphthalen-2-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829936

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 159678541) is 5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1ccc(-c2ccc(C3CCCC3)cc2)c[n+]1C.Cc1ccccc1-c1ccc(-c2cccc(C3CCCCC3)c2)c[n+]1C.[2H]C1(c2ccc(-c3ccc(-c4ccccc4C)[n+](C)c3)cc2)CCCC1.
What is the InChIKey of 5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is PCYLTCMHQZQWMW-AKZRXBSMSA-N. The full InChI is InChI=1S/C25H28N.2C24H26N/c1-19-9-6-7-14-24(19)25-16-15-23(18-26(25)2)22-13-8-12-21(17-22)20-10-4-3-5-11-20;2*1-18-7-3-6-10-23(18)24-16-15-22(17-25(24)2)21-13-11-20(12-14-21)19-8-4-5-9-19/h6-9,12-18,20H,3-5,10-11H2,1-2H3;2*3,6-7,10-17,19H,4-5,8-9H2,1-2H3/q3*+1/i;19D;.
What are the key properties of 5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 1000.47 g/mol, XLogP of 17.82, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 159678541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).