5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium

C31H33N2+ — CID 140964758

IUPAC5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium
SMILES[2H]C1(C2CCCC2)c2ccccc2-c2c(C)n(-c3ccccc3C)c(-c3c(C)cccc3C)[n+]21
InChIInChI=1S/C31H33N2/c1-20-12-5-10-19-27(20)32-23(4)29-25-17-8-9-18-26(25)30(24-15-6-7-16-24)33(29)31(32)28-21(2)13-11-14-22(28)3/h5,8-14,17-19,24,30H,6-7,15-16H2,1-4H3/q+1/i30D
InChIKeyCGYJCWOIXAMARH-OBXIQSIWSA-N
MW434.63 g/mol
LogP7.43
Rot. Bonds3

About 5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium

5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium (PubChem CID 140964758) has the molecular formula C31H33N2+ and a molecular weight of 434.63 g/mol. Its IUPAC name is 5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium.

Molecular Properties

Compound Name5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium
PubChem CID140964758
Molecular FormulaC31H33N2+
Molecular Weight434.63 g/mol
Exact Mass434.27
IUPAC Name5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium
SMILES[2H]C1(C2CCCC2)c2ccccc2-c2c(C)n(-c3ccccc3C)c(-c3c(C)cccc3C)[n+]21
InChIInChI=1S/C31H33N2/c1-20-12-5-10-19-27(20)32-23(4)29-25-17-8-9-18-26(25)30(24-15-6-7-16-24)33(29)31(32)28-21(2)13-11-14-22(28)3/h5,8-14,17-19,24,30H,6-7,15-16H2,1-4H3/q+1/i30D
InChIKeyCGYJCWOIXAMARH-OBXIQSIWSA-N
XLogP7.43
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 57.43
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-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium?
The IUPAC name of 5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium (CID 140964758) is 5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium.
What is the SMILES notation for 5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium?
The canonical SMILES for 5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium is [2H]C1(C2CCCC2)c2ccccc2-c2c(C)n(-c3ccccc3C)c(-c3c(C)cccc3C)[n+]21.
What is the InChIKey of 5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium?
The InChIKey is CGYJCWOIXAMARH-OBXIQSIWSA-N. The full InChI is InChI=1S/C31H33N2/c1-20-12-5-10-19-27(20)32-23(4)29-25-17-8-9-18-26(25)30(24-15-6-7-16-24)33(29)31(32)28-21(2)13-11-14-22(28)3/h5,8-14,17-19,24,30H,6-7,15-16H2,1-4H3/q+1/i30D.
What are the key properties of 5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium?
5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium has a molecular weight of 434.63 g/mol, XLogP of 7.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium is sourced from PubChem (CID 140964758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).