2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate

C9H16N3O2+ — CID 852477

IUPAC2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate
SMILESCNC(=O)OCCc1n(C)cc[n+]1C
InChIInChI=1S/C9H15N3O2/c1-10-9(13)14-7-4-8-11(2)5-6-12(8)3/h5-6H,4,7H2,1-3H3/p+1
InChIKeyGPWZAUHEHHHECH-UHFFFAOYSA-O
MW198.25 g/mol
LogP-0.25
Rot. Bonds3

About 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate

2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate (PubChem CID 852477) has the molecular formula C9H16N3O2+ and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate
PubChem CID852477
Molecular FormulaC9H16N3O2+
Molecular Weight198.25 g/mol
Exact Mass198.12
IUPAC Name2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate
SMILESCNC(=O)OCCc1n(C)cc[n+]1C
InChIInChI=1S/C9H15N3O2/c1-10-9(13)14-7-4-8-11(2)5-6-12(8)3/h5-6H,4,7H2,1-3H3/p+1
InChIKeyGPWZAUHEHHHECH-UHFFFAOYSA-O
XLogP-0.25
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate 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

ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
CID 15065567
(1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide
CID 15945653
2-(1,3-dimethyl-1H-imidazol-3-ium-2-yl)ethyl methylcarbamate
CID 15945729
2-(1-methyl-1H-imidazol-2-yl)ethyl methylcarbamate
CID 852443
2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127043651
2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127044791
2-ethylbutyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127045617
3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127045618
3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate
CID 127045621
hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate
CID 127045622
dimethyl-[(2R)-4-(1-methylimidazol-2-yl)oxybutan-2-yl]azanium
CID 78225999
ethyl 2-(1-methyl-1H-imidazol-2-yl)acetate hydrochloride
CID 45791741

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate?
The IUPAC name of 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate (CID 852477) is 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate.
What is the SMILES notation for 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate?
The canonical SMILES for 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate is CNC(=O)OCCc1n(C)cc[n+]1C.
What is the InChIKey of 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate?
The InChIKey is GPWZAUHEHHHECH-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15N3O2/c1-10-9(13)14-7-4-8-11(2)5-6-12(8)3/h5-6H,4,7H2,1-3H3/p+1.
What are the key properties of 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate?
2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate has a molecular weight of 198.25 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate is sourced from PubChem (CID 852477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).