2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium

C23H33N2+ — CID 140964981

IUPAC2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium
SMILES[2H]n1c(C2CCCCC2)c(C)[n+](-c2ccccc2C)c1C1CCCCC1
InChIInChI=1S/C23H32N2/c1-17-11-9-10-16-21(17)25-18(2)22(19-12-5-3-6-13-19)24-23(25)20-14-7-4-8-15-20/h9-11,16,19-20H,3-8,12-15H2,1-2H3/p+1/i/hD
InChIKeyVXEIQQDVFDULBQ-DYCDLGHISA-O
MW338.54 g/mol
LogP6.00
Rot. Bonds3

About 2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium

2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium (PubChem CID 140964981) has the molecular formula C23H33N2+ and a molecular weight of 338.54 g/mol. Its IUPAC name is 2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium.

Molecular Properties

Compound Name2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium
PubChem CID140964981
Molecular FormulaC23H33N2+
Molecular Weight338.54 g/mol
Exact Mass338.27
IUPAC Name2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium
SMILES[2H]n1c(C2CCCCC2)c(C)[n+](-c2ccccc2C)c1C1CCCCC1
InChIInChI=1S/C23H32N2/c1-17-11-9-10-16-21(17)25-18(2)22(19-12-5-3-6-13-19)24-23(25)20-14-7-4-8-15-20/h9-11,16,19-20H,3-8,12-15H2,1-2H3/p+1/i/hD
InChIKeyVXEIQQDVFDULBQ-DYCDLGHISA-O
XLogP6.00
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium?
The IUPAC name of 2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium (CID 140964981) is 2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium.
What is the SMILES notation for 2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium?
The canonical SMILES for 2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium is [2H]n1c(C2CCCCC2)c(C)[n+](-c2ccccc2C)c1C1CCCCC1.
What is the InChIKey of 2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium?
The InChIKey is VXEIQQDVFDULBQ-DYCDLGHISA-O. The full InChI is InChI=1S/C23H32N2/c1-17-11-9-10-16-21(17)25-18(2)22(19-12-5-3-6-13-19)24-23(25)20-14-7-4-8-15-20/h9-11,16,19-20H,3-8,12-15H2,1-2H3/p+1/i/hD.
What are the key properties of 2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium?
2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium has a molecular weight of 338.54 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dicyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)imidazol-3-ium is sourced from PubChem (CID 140964981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).