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

C27H31N2+ — CID 140964587

IUPAC5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
SMILESCc1ccccc1-n1c(C)c2[n+](c1C)C(c1ccccc1)(C1CCCCC1)C=C2
InChIInChI=1S/C27H31N2/c1-20-12-10-11-17-25(20)28-21(2)26-18-19-27(29(26)22(28)3,23-13-6-4-7-14-23)24-15-8-5-9-16-24/h4,6-7,10-14,17-19,24H,5,8-9,15-16H2,1-3H3/q+1
InChIKeyPXXYEJCEYISJIK-UHFFFAOYSA-N
MW383.56 g/mol
LogP6.04
Rot. Bonds3

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

5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium (PubChem CID 140964587) has the molecular formula C27H31N2+ and a molecular weight of 383.56 g/mol. Its IUPAC name is 5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium.

Molecular Properties

Compound Name5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
PubChem CID140964587
Molecular FormulaC27H31N2+
Molecular Weight383.56 g/mol
Exact Mass383.25
IUPAC Name5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
SMILESCc1ccccc1-n1c(C)c2[n+](c1C)C(c1ccccc1)(C1CCCCC1)C=C2
InChIInChI=1S/C27H31N2/c1-20-12-10-11-17-25(20)28-21(2)26-18-19-27(29(26)22(28)3,23-13-6-4-7-14-23)24-15-8-5-9-16-24/h4,6-7,10-14,17-19,24H,5,8-9,15-16H2,1-3H3/q+1
InChIKeyPXXYEJCEYISJIK-UHFFFAOYSA-N
XLogP6.04
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 56.04
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

3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964508
5-cyclohexyl-1-methyl-2-(2-methylphenyl)-3,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964451
5,5-dicyclohexyl-1,3-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964973
5-cyclohexyl-3-cyclopentyl-1,5-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964665
1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964404
3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964877
4-cyclopentyl-3-methyl-2-(2-methylphenyl)-4-phenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium
CID 140964885
1,5,5-trimethyl-2-(2-methylphenyl)-3-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140965134
4-cyclohexyl-1,3,4-trimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964900
5-cyclohexyl-1,4-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)imidazol-1-ium
CID 140964687
7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964867
(1S)-7-cyclohexyl-1-methyl-2-(2-methylphenyl)-7-phenyl-3-(trideuteriomethyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706325

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium?
The IUPAC name of 5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium (CID 140964587) is 5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium.
What is the SMILES notation for 5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium?
The canonical SMILES for 5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium is Cc1ccccc1-n1c(C)c2[n+](c1C)C(c1ccccc1)(C1CCCCC1)C=C2.
What is the InChIKey of 5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium?
The InChIKey is PXXYEJCEYISJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2/c1-20-12-10-11-17-25(20)28-21(2)26-18-19-27(29(26)22(28)3,23-13-6-4-7-14-23)24-15-8-5-9-16-24/h4,6-7,10-14,17-19,24H,5,8-9,15-16H2,1-3H3/q+1.
What are the key properties of 5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium?
5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium has a molecular weight of 383.56 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium is sourced from PubChem (CID 140964587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).