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

C29H35N2+ — CID 140964527

IUPAC5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium
SMILES[2H]C1(C2CCCCC2)c2ccccc2-c2c(C)n(-c3ccccc3C)c(C3CCCC3)[n+]21
InChIInChI=1S/C29H35N2/c1-20-12-6-11-19-26(20)30-21(2)27-24-17-9-10-18-25(24)28(22-13-4-3-5-14-22)31(27)29(30)23-15-7-8-16-23/h6,9-12,17-19,22-23,28H,3-5,7-8,13-16H2,1-2H3/q+1/i28D
InChIKeyLGPBSXVBNUFPTI-GURDRIGVSA-N
MW412.62 g/mol
LogP7.19
Rot. Bonds3

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

5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium (PubChem CID 140964527) has the molecular formula C29H35N2+ and a molecular weight of 412.62 g/mol. Its IUPAC name is 5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium.

Molecular Properties

Compound Name5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium
PubChem CID140964527
Molecular FormulaC29H35N2+
Molecular Weight412.62 g/mol
Exact Mass412.29
IUPAC Name5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium
SMILES[2H]C1(C2CCCCC2)c2ccccc2-c2c(C)n(-c3ccccc3C)c(C3CCCC3)[n+]21
InChIInChI=1S/C29H35N2/c1-20-12-6-11-19-26(20)30-21(2)27-24-17-9-10-18-25(24)28(22-13-4-3-5-14-22)31(27)29(30)23-15-7-8-16-23/h6,9-12,17-19,22-23,28H,3-5,7-8,13-16H2,1-2H3/q+1/i28D
InChIKeyLGPBSXVBNUFPTI-GURDRIGVSA-N
XLogP7.19
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium?
The IUPAC name of 5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium (CID 140964527) is 5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium.
What is the SMILES notation for 5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium?
The canonical SMILES for 5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium is [2H]C1(C2CCCCC2)c2ccccc2-c2c(C)n(-c3ccccc3C)c(C3CCCC3)[n+]21.
What is the InChIKey of 5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium?
The InChIKey is LGPBSXVBNUFPTI-GURDRIGVSA-N. The full InChI is InChI=1S/C29H35N2/c1-20-12-6-11-19-26(20)30-21(2)27-24-17-9-10-18-25(24)28(22-13-4-3-5-14-22)31(27)29(30)23-15-7-8-16-23/h6,9-12,17-19,22-23,28H,3-5,7-8,13-16H2,1-2H3/q+1/i28D.
What are the key properties of 5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium?
5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium has a molecular weight of 412.62 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium is sourced from PubChem (CID 140964527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).