3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium

C32H39N2+ — CID 140964508

IUPAC3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
SMILESCc1ccccc1-n1c(C)c2[n+](c1C1CCCCC1)C(c1ccccc1)(C1CCCCC1)C=C2
InChIInChI=1S/C32H39N2/c1-24-14-12-13-21-29(24)33-25(2)30-22-23-32(27-17-8-4-9-18-27,28-19-10-5-11-20-28)34(30)31(33)26-15-6-3-7-16-26/h4,8-9,12-14,17-18,21-23,26,28H,3,5-7,10-11,15-16,19-20H2,1-2H3/q+1
InChIKeyFUVMUUZOYJWTCY-UHFFFAOYSA-N
MW451.68 g/mol
LogP7.78
Rot. Bonds4

About 3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium

3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium (PubChem CID 140964508) has the molecular formula C32H39N2+ and a molecular weight of 451.68 g/mol. Its IUPAC name is 3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium.

Molecular Properties

Compound Name3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
PubChem CID140964508
Molecular FormulaC32H39N2+
Molecular Weight451.68 g/mol
Exact Mass451.31
IUPAC Name3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
SMILESCc1ccccc1-n1c(C)c2[n+](c1C1CCCCC1)C(c1ccccc1)(C1CCCCC1)C=C2
InChIInChI=1S/C32H39N2/c1-24-14-12-13-21-29(24)33-25(2)30-22-23-32(27-17-8-4-9-18-27,28-19-10-5-11-20-28)34(30)31(33)26-15-6-3-7-16-26/h4,8-9,12-14,17-18,21-23,26,28H,3,5-7,10-11,15-16,19-20H2,1-2H3/q+1
InChIKeyFUVMUUZOYJWTCY-UHFFFAOYSA-N
XLogP7.78
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 57.78
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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Related Compounds

5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964587
5-cyclohexyl-1-methyl-2-(2-methylphenyl)-3,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964451
5-cyclohexyl-3-cyclopentyl-1,5-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964665
5,5-dicyclohexyl-1,3-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964973
1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964404
1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964659
1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium
CID 140964907
3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964877
1,5,5-trimethyl-2-(2-methylphenyl)-3-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140965134
5-cyclohexyl-1,4-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)imidazol-1-ium
CID 140964687
4-cyclohexyl-1,3,4-trimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964900
5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium
CID 140964527

Frequently Asked Questions

What is the IUPAC name of 3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium?
The IUPAC name of 3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium (CID 140964508) is 3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium.
What is the SMILES notation for 3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium?
The canonical SMILES for 3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium is Cc1ccccc1-n1c(C)c2[n+](c1C1CCCCC1)C(c1ccccc1)(C1CCCCC1)C=C2.
What is the InChIKey of 3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium?
The InChIKey is FUVMUUZOYJWTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N2/c1-24-14-12-13-21-29(24)33-25(2)30-22-23-32(27-17-8-4-9-18-27,28-19-10-5-11-20-28)34(30)31(33)26-15-6-3-7-16-26/h4,8-9,12-14,17-18,21-23,26,28H,3,5-7,10-11,15-16,19-20H2,1-2H3/q+1.
What are the key properties of 3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium?
3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium has a molecular weight of 451.68 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium is sourced from PubChem (CID 140964508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).