N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide

C12H20IN3O — CID 107400301

IUPACN-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide
SMILESCCN(CC1CCC1)C(=O)n1cc[n+](C)c1.[I-]
InChIInChI=1S/C12H20N3O.HI/c1-3-14(9-11-5-4-6-11)12(16)15-8-7-13(2)10-15;/h7-8,10-11H,3-6,9H2,1-2H3;1H/q+1;/p-1
InChIKeyLDXLJARYIPWKEM-UHFFFAOYSA-M
MW349.22 g/mol
LogP-1.59
Rot. Bonds3

About N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide

N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide (PubChem CID 107400301) has the molecular formula C12H20IN3O and a molecular weight of 349.22 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide
PubChem CID107400301
Molecular FormulaC12H20IN3O
Molecular Weight349.22 g/mol
Exact Mass349.07
IUPAC NameN-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide
SMILESCCN(CC1CCC1)C(=O)n1cc[n+](C)c1.[I-]
InChIInChI=1S/C12H20N3O.HI/c1-3-14(9-11-5-4-6-11)12(16)15-8-7-13(2)10-15;/h7-8,10-11H,3-6,9H2,1-2H3;1H/q+1;/p-1
InChIKeyLDXLJARYIPWKEM-UHFFFAOYSA-M
XLogP-1.59
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide?
The IUPAC name of N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide (CID 107400301) is N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide.
What is the SMILES notation for N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide?
The canonical SMILES for N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide is CCN(CC1CCC1)C(=O)n1cc[n+](C)c1.[I-].
What is the InChIKey of N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide?
The InChIKey is LDXLJARYIPWKEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N3O.HI/c1-3-14(9-11-5-4-6-11)12(16)15-8-7-13(2)10-15;/h7-8,10-11H,3-6,9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide?
N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide has a molecular weight of 349.22 g/mol, XLogP of -1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide is sourced from PubChem (CID 107400301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).