7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium

C32H39N2+ — CID 140964867

IUPAC7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
SMILESCc1ccccc1-n1c(C)c2[n+](c1-c1c(C)cccc1C)C=CC2(C1CCCC1)C1CCCC1
InChIInChI=1S/C32H39N2/c1-22-12-5-10-19-28(22)34-25(4)30-32(26-15-6-7-16-26,27-17-8-9-18-27)20-21-33(30)31(34)29-23(2)13-11-14-24(29)3/h5,10-14,19-21,26-27H,6-9,15-18H2,1-4H3/q+1
InChIKeyJVJCFVLVQIHRCZ-UHFFFAOYSA-N
MW451.68 g/mol
LogP7.77
Rot. Bonds4

About 7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium

7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium (PubChem CID 140964867) has the molecular formula C32H39N2+ and a molecular weight of 451.68 g/mol. Its IUPAC name is 7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium.

Molecular Properties

Compound Name7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
PubChem CID140964867
Molecular FormulaC32H39N2+
Molecular Weight451.68 g/mol
Exact Mass451.31
IUPAC Name7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
SMILESCc1ccccc1-n1c(C)c2[n+](c1-c1c(C)cccc1C)C=CC2(C1CCCC1)C1CCCC1
InChIInChI=1S/C32H39N2/c1-22-12-5-10-19-28(22)34-25(4)30-32(26-15-6-7-16-26,27-17-8-9-18-27)20-21-33(30)31(34)29-23(2)13-11-14-24(29)3/h5,10-14,19-21,26-27H,6-9,15-18H2,1-4H3/q+1
InChIKeyJVJCFVLVQIHRCZ-UHFFFAOYSA-N
XLogP7.77
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 ≤ 57.77
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-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140965056
4,4-dicyclohexyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964922
1-cyclohexyl-2-(2,6-dimethylphenyl)-4-methyl-3-(2-methylphenyl)-5-phenylimidazol-1-ium
CID 140965151
4-cyclohexyl-1,3,4-trimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964900
1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964659
5,5-dicyclohexyl-1,3-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964973
5-cyclohexyl-1-methyl-2-(2-methylphenyl)-3,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964451
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-1,5-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964665
5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964587
4-cyclopentyl-3-methyl-2-(2-methylphenyl)-4-phenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium
CID 140964885
3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964508

Frequently Asked Questions

What is the IUPAC name of 7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium?
The IUPAC name of 7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium (CID 140964867) is 7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium.
What is the SMILES notation for 7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium?
The canonical SMILES for 7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium is Cc1ccccc1-n1c(C)c2[n+](c1-c1c(C)cccc1C)C=CC2(C1CCCC1)C1CCCC1.
What is the InChIKey of 7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium?
The InChIKey is JVJCFVLVQIHRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N2/c1-22-12-5-10-19-28(22)34-25(4)30-32(26-15-6-7-16-26,27-17-8-9-18-27)20-21-33(30)31(34)29-23(2)13-11-14-24(29)3/h5,10-14,19-21,26-27H,6-9,15-18H2,1-4H3/q+1.
What are the key properties of 7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium?
7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium has a molecular weight of 451.68 g/mol, XLogP of 7.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium is sourced from PubChem (CID 140964867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).