5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium

C30H31N2+ — CID 140964794

IUPAC5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium
SMILES[2H]C1(C2CCCCC2)c2ccccc2-c2c(C)n(-c3ccccc3C)c(-c3ccccc3)[n+]21
InChIInChI=1S/C30H31N2/c1-21-13-9-12-20-27(21)31-22(2)28-25-18-10-11-19-26(25)29(23-14-5-3-6-15-23)32(28)30(31)24-16-7-4-8-17-24/h4,7-13,16-20,23,29H,3,5-6,14-15H2,1-2H3/q+1/i29D
InChIKeyHTSXWXMZYNXNPV-RQHRFERCSA-N
MW420.60 g/mol
LogP7.20
Rot. Bonds3

About 5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium

5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium (PubChem CID 140964794) has the molecular formula C30H31N2+ and a molecular weight of 420.60 g/mol. Its IUPAC name is 5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium.

Molecular Properties

Compound Name5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium
PubChem CID140964794
Molecular FormulaC30H31N2+
Molecular Weight420.60 g/mol
Exact Mass420.25
IUPAC Name5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium
SMILES[2H]C1(C2CCCCC2)c2ccccc2-c2c(C)n(-c3ccccc3C)c(-c3ccccc3)[n+]21
InChIInChI=1S/C30H31N2/c1-21-13-9-12-20-27(21)31-22(2)28-25-18-10-11-19-26(25)29(23-14-5-3-6-15-23)32(28)30(31)24-16-7-4-8-17-24/h4,7-13,16-20,23,29H,3,5-6,14-15H2,1-2H3/q+1/i29D
InChIKeyHTSXWXMZYNXNPV-RQHRFERCSA-N
XLogP7.20
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-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-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium
CID 140964758
5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium
CID 140964527
5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium
CID 140965169
1-cyclohexyl-2-(2,6-dimethylphenyl)-4-methyl-3-(2-methylphenyl)-5-phenylimidazol-1-ium
CID 140965151
5-cyclohexyl-1-methyl-2-(2-methylphenyl)-3,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964451
4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium
CID 140964590
5-cyclohexyl-1,4-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)imidazol-1-ium
CID 140964687
1,5,5-trimethyl-2-(2-methylphenyl)-3-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140965134
2-tert-butyl-1,4-dimethyl-3-(2-methylphenyl)-5-phenylimidazol-1-ium
CID 140964863
4,4-dicyclohexyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964922
7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964867
5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium
CID 140881322

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium?
The IUPAC name of 5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium (CID 140964794) is 5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium.
What is the SMILES notation for 5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium?
The canonical SMILES for 5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium is [2H]C1(C2CCCCC2)c2ccccc2-c2c(C)n(-c3ccccc3C)c(-c3ccccc3)[n+]21.
What is the InChIKey of 5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium?
The InChIKey is HTSXWXMZYNXNPV-RQHRFERCSA-N. The full InChI is InChI=1S/C30H31N2/c1-21-13-9-12-20-27(21)31-22(2)28-25-18-10-11-19-26(25)29(23-14-5-3-6-15-23)32(28)30(31)24-16-7-4-8-17-24/h4,7-13,16-20,23,29H,3,5-6,14-15H2,1-2H3/q+1/i29D.
What are the key properties of 5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium?
5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium has a molecular weight of 420.60 g/mol, XLogP of 7.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium is sourced from PubChem (CID 140964794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).