N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide

C13H22N3O+ — CID 54948829

IUPACN-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide
SMILESCN(CC1CCCCC1)C(=O)n1cc[n+](C)c1
InChIInChI=1S/C13H22N3O/c1-14-8-9-16(11-14)13(17)15(2)10-12-6-4-3-5-7-12/h8-9,11-12H,3-7,10H2,1-2H3/q+1
InChIKeyQKMACTFPQYRLRV-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.79
Rot. Bonds2

About N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide

N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide (PubChem CID 54948829) has the molecular formula C13H22N3O+ and a molecular weight of 236.34 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide
PubChem CID54948829
Molecular FormulaC13H22N3O+
Molecular Weight236.34 g/mol
Exact Mass236.18
IUPAC NameN-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide
SMILESCN(CC1CCCCC1)C(=O)n1cc[n+](C)c1
InChIInChI=1S/C13H22N3O/c1-14-8-9-16(11-14)13(17)15(2)10-12-6-4-3-5-7-12/h8-9,11-12H,3-7,10H2,1-2H3/q+1
InChIKeyQKMACTFPQYRLRV-UHFFFAOYSA-N
XLogP1.79
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyclopropylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide iodide
CID 60985017
N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide
CID 107400301
N,N,3-trimethylimidazol-3-ium-1-carboxamide
CID 2044262
cycloheptylmethyl(methyl)carbamic acid
CID 146255648
1-[cyclohexylmethyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721123
N-(cyclobutylmethyl)-N-methylpyrrolidine-1-carboxamide
CID 115621970
1-N,4-N-bis(cyclohexylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112814425
(3S,4S)-1-[cyclopentylmethyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085926
1-[cyclopentylmethyl(methyl)carbamoyl]azepane-2-carboxylic acid
CID 64564499
N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide
CID 43274818
1-cyano-N-(cyclohexylmethyl)-N-methylformamide
CID 115172422
1-[cyclohexylmethyl(methyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782013

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide (CID 54948829) is N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide is CN(CC1CCCCC1)C(=O)n1cc[n+](C)c1.
What is the InChIKey of N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide?
The InChIKey is QKMACTFPQYRLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3O/c1-14-8-9-16(11-14)13(17)15(2)10-12-6-4-3-5-7-12/h8-9,11-12H,3-7,10H2,1-2H3/q+1.
What are the key properties of N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide?
N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide has a molecular weight of 236.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide is sourced from PubChem (CID 54948829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).