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

C26H35N2+ — CID 140964526

IUPAC5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium
SMILES[2H]c1n2c(c(C)[n+]1-c1ccccc1C)C=CC2(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H35N2/c1-20-11-9-10-16-24(20)27-19-28-25(21(27)2)17-18-26(28,22-12-5-3-6-13-22)23-14-7-4-8-15-23/h9-11,16-19,22-23H,3-8,12-15H2,1-2H3/q+1/i19D
InChIKeyIUJZBFKZJHFHNX-YUIGOLOMSA-N
MW376.59 g/mol
LogP6.26
Rot. Bonds3

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

5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium (PubChem CID 140964526) has the molecular formula C26H35N2+ and a molecular weight of 376.59 g/mol. Its IUPAC name is 5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium.

Molecular Properties

Compound Name5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium
PubChem CID140964526
Molecular FormulaC26H35N2+
Molecular Weight376.59 g/mol
Exact Mass376.29
IUPAC Name5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium
SMILES[2H]c1n2c(c(C)[n+]1-c1ccccc1C)C=CC2(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H35N2/c1-20-11-9-10-16-24(20)27-19-28-25(21(27)2)17-18-26(28,22-12-5-3-6-13-22)23-14-7-4-8-15-23/h9-11,16-19,22-23H,3-8,12-15H2,1-2H3/q+1/i19D
InChIKeyIUJZBFKZJHFHNX-YUIGOLOMSA-N
XLogP6.26
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 56.26
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 5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium?
The IUPAC name of 5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium (CID 140964526) is 5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium.
What is the SMILES notation for 5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium?
The canonical SMILES for 5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium is [2H]c1n2c(c(C)[n+]1-c1ccccc1C)C=CC2(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium?
The InChIKey is IUJZBFKZJHFHNX-YUIGOLOMSA-N. The full InChI is InChI=1S/C26H35N2/c1-20-11-9-10-16-24(20)27-19-28-25(21(27)2)17-18-26(28,22-12-5-3-6-13-22)23-14-7-4-8-15-23/h9-11,16-19,22-23H,3-8,12-15H2,1-2H3/q+1/i19D.
What are the key properties of 5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium?
5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium has a molecular weight of 376.59 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium is sourced from PubChem (CID 140964526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).