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

C8H14IN3O2 — CID 15945653

IUPAC(1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide
SMILESCNC(=O)OCc1n(C)cc[n+]1C.[I-]
InChIInChI=1S/C8H13N3O2.HI/c1-9-8(12)13-6-7-10(2)4-5-11(7)3;/h4-5H,6H2,1-3H3;1H
InChIKeyOXQOAGOIBOXFOU-UHFFFAOYSA-N
MW311.12 g/mol
LogP-3.29
Rot. Bonds2

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

(1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide (PubChem CID 15945653) has the molecular formula C8H14IN3O2 and a molecular weight of 311.12 g/mol. Its IUPAC name is (1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide.

Molecular Properties

Compound Name(1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide
PubChem CID15945653
Molecular FormulaC8H14IN3O2
Molecular Weight311.12 g/mol
Exact Mass311.01
IUPAC Name(1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide
SMILESCNC(=O)OCc1n(C)cc[n+]1C.[I-]
InChIInChI=1S/C8H13N3O2.HI/c1-9-8(12)13-6-7-10(2)4-5-11(7)3;/h4-5H,6H2,1-3H3;1H
InChIKeyOXQOAGOIBOXFOU-UHFFFAOYSA-N
XLogP-3.29
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 5-3.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide?
The IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide (CID 15945653) is (1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide.
What is the SMILES notation for (1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide?
The canonical SMILES for (1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide is CNC(=O)OCc1n(C)cc[n+]1C.[I-].
What is the InChIKey of (1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide?
The InChIKey is OXQOAGOIBOXFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2.HI/c1-9-8(12)13-6-7-10(2)4-5-11(7)3;/h4-5H,6H2,1-3H3;1H.
What are the key properties of (1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide?
(1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide has a molecular weight of 311.12 g/mol, XLogP of -3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylimidazol-1-ium-2-yl)methyl N-methylcarbamate iodide is sourced from PubChem (CID 15945653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).