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

C9H16IN3O2 — CID 15945729

IUPAC2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate iodide
SMILESCNC(=O)OCCc1n(C)cc[n+]1C.[I-]
InChIInChI=1S/C9H15N3O2.HI/c1-10-9(13)14-7-4-8-11(2)5-6-12(8)3;/h5-6H,4,7H2,1-3H3;1H
InChIKeyQNYDBMITWFZNQQ-UHFFFAOYSA-N
MW325.15 g/mol
LogP-3.25
Rot. Bonds3

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

2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate iodide (PubChem CID 15945729) has the molecular formula C9H16IN3O2 and a molecular weight of 325.15 g/mol. Its IUPAC name is 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate iodide.

Molecular Properties

Compound Name2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate iodide
PubChem CID15945729
Molecular FormulaC9H16IN3O2
Molecular Weight325.15 g/mol
Exact Mass325.03
IUPAC Name2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate iodide
SMILESCNC(=O)OCCc1n(C)cc[n+]1C.[I-]
InChIInChI=1S/C9H15N3O2.HI/c1-10-9(13)14-7-4-8-11(2)5-6-12(8)3;/h5-6H,4,7H2,1-3H3;1H
InChIKeyQNYDBMITWFZNQQ-UHFFFAOYSA-N
XLogP-3.25
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 5-3.25
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 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate iodide?
The IUPAC name of 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate iodide (CID 15945729) is 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate iodide.
What is the SMILES notation for 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate iodide?
The canonical SMILES for 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate iodide is CNC(=O)OCCc1n(C)cc[n+]1C.[I-].
What is the InChIKey of 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate iodide?
The InChIKey is QNYDBMITWFZNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2.HI/c1-10-9(13)14-7-4-8-11(2)5-6-12(8)3;/h5-6H,4,7H2,1-3H3;1H.
What are the key properties of 2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate iodide?
2-(1,3-dimethylimidazol-1-ium-2-yl)ethyl N-methylcarbamate iodide has a molecular weight of 325.15 g/mol, XLogP of -3.25, 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 iodide is sourced from PubChem (CID 15945729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).