6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium

C23H26N+ — CID 170405417

IUPAC6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
SMILESCc1ccccc1-c1cc2cc(C3CCCCC3)ccc2c[n+]1C
InChIInChI=1S/C23H26N/c1-17-8-6-7-11-22(17)23-15-21-14-19(18-9-4-3-5-10-18)12-13-20(21)16-24(23)2/h6-8,11-16,18H,3-5,9-10H2,1-2H3/q+1
InChIKeyUGHYRIAYJHAKHI-UHFFFAOYSA-N
MW316.47 g/mol
LogP5.69
Rot. Bonds2

About 6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium

6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium (PubChem CID 170405417) has the molecular formula C23H26N+ and a molecular weight of 316.47 g/mol. Its IUPAC name is 6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
PubChem CID170405417
Molecular FormulaC23H26N+
Molecular Weight316.47 g/mol
Exact Mass316.21
IUPAC Name6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
SMILESCc1ccccc1-c1cc2cc(C3CCCCC3)ccc2c[n+]1C
InChIInChI=1S/C23H26N/c1-17-8-6-7-11-22(17)23-15-21-14-19(18-9-4-3-5-10-18)12-13-20(21)16-24(23)2/h6-8,11-16,18H,3-5,9-10H2,1-2H3/q+1
InChIKeyUGHYRIAYJHAKHI-UHFFFAOYSA-N
XLogP5.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-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-(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
5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830013
4-[6-(4-cyclohexylphenyl)naphthalen-2-yl]-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830081
4-[6-(4-cyclopentylcyclohexyl)naphthalen-2-yl]-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830022
5-cyclohexyl-4-[6-(4-cyclopentylphenyl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829935
4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830105
2-(5-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium
CID 167365538
3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 176592510
5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830106
4-(6-tert-butylnaphthalen-2-yl)-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclohexyl-4-(6-cyclopentylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclohexyl-1-methyl-2-(2-methylphenyl)-4-(6-propan-2-ylnaphthalen-2-yl)pyridin-1-ium
CID 160761365
5-cyclopentyl-2-(5-cyclopentyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365718

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium?
The IUPAC name of 6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium (CID 170405417) is 6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium?
The canonical SMILES for 6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium is Cc1ccccc1-c1cc2cc(C3CCCCC3)ccc2c[n+]1C.
What is the InChIKey of 6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium?
The InChIKey is UGHYRIAYJHAKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N/c1-17-8-6-7-11-22(17)23-15-21-14-19(18-9-4-3-5-10-18)12-13-20(21)16-24(23)2/h6-8,11-16,18H,3-5,9-10H2,1-2H3/q+1.
What are the key properties of 6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium?
6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium has a molecular weight of 316.47 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 170405417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).