3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium

C26H29N2+ — CID 140964761

IUPAC3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium
SMILES[2H]C1(c2ccccc2)C=Cn2c1c(C)[n+](-c1ccccc1C)c2C1CCCCC1
InChIInChI=1S/C26H29N2/c1-19-11-9-10-16-24(19)28-20(2)25-23(21-12-5-3-6-13-21)17-18-27(25)26(28)22-14-7-4-8-15-22/h3,5-6,9-13,16-18,22-23H,4,7-8,14-15H2,1-2H3/q+1/i23D
InChIKeyIAOJOIUZCDTSPO-WBQFYUNPSA-N
MW370.54 g/mol
LogP6.05
Rot. Bonds3

About 3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium

3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium (PubChem CID 140964761) has the molecular formula C26H29N2+ and a molecular weight of 370.54 g/mol. Its IUPAC name is 3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium.

Molecular Properties

Compound Name3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium
PubChem CID140964761
Molecular FormulaC26H29N2+
Molecular Weight370.54 g/mol
Exact Mass370.24
IUPAC Name3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium
SMILES[2H]C1(c2ccccc2)C=Cn2c1c(C)[n+](-c1ccccc1C)c2C1CCCCC1
InChIInChI=1S/C26H29N2/c1-19-11-9-10-16-24(19)28-20(2)25-23(21-12-5-3-6-13-21)17-18-27(25)26(28)22-14-7-4-8-15-22/h3,5-6,9-13,16-18,22-23H,4,7-8,14-15H2,1-2H3/q+1/i23D
InChIKeyIAOJOIUZCDTSPO-WBQFYUNPSA-N
XLogP6.05
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium with MolForge

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Related Compounds

7-cyclohexyl-3-cyclopentyl-7-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium
CID 140964991
4-cyclohexyl-2,5-dimethyl-1-(2-methylphenyl)-3-phenylimidazol-1-ium
CID 140964856
4-cyclohexyl-2-(2,6-dimethylphenyl)-5-methyl-1-(2-methylphenyl)-3-phenylimidazol-1-ium
CID 140964760
4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium
CID 140964684
3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium
CID 159027179
4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium
CID 140964590
2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium
CID 140964528
2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium
CID 140964981
1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964659
acetonitrile;cyclohexylbenzene
CID 141289539
CID 159076923
CID 159076923
cyclohexylbenzene;hydrogen peroxide;hydrate
CID 174910153

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium?
The IUPAC name of 3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium (CID 140964761) is 3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium.
What is the SMILES notation for 3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium?
The canonical SMILES for 3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium is [2H]C1(c2ccccc2)C=Cn2c1c(C)[n+](-c1ccccc1C)c2C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium?
The InChIKey is IAOJOIUZCDTSPO-WBQFYUNPSA-N. The full InChI is InChI=1S/C26H29N2/c1-19-11-9-10-16-24(19)28-20(2)25-23(21-12-5-3-6-13-21)17-18-27(25)26(28)22-14-7-4-8-15-22/h3,5-6,9-13,16-18,22-23H,4,7-8,14-15H2,1-2H3/q+1/i23D.
What are the key properties of 3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium?
3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium has a molecular weight of 370.54 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-7-deuterio-1-methyl-2-(2-methylphenyl)-7-phenylpyrrolo[1,2-c]imidazol-2-ium is sourced from PubChem (CID 140964761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).