(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate

C9H13N2O2+ — CID 4991

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IUPAC(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc[n+](C)c1
InChIInChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
InChIKeyRVOLLAQWKVFTGE-UHFFFAOYSA-N
MW181.21 g/mol
LogP0.57
Rot. Bonds1

About (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate

(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate (PubChem CID 4991) has the molecular formula C9H13N2O2+ and a molecular weight of 181.21 g/mol. Its IUPAC name is (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
PubChem CID4991
Molecular FormulaC9H13N2O2+
Molecular Weight181.21 g/mol
Exact Mass181.10
IUPAC Name(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc[n+](C)c1
InChIInChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
InChIKeyRVOLLAQWKVFTGE-UHFFFAOYSA-N
XLogP0.57
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate?
The IUPAC name of (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate (CID 4991) is (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate.
What is the SMILES notation for (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate?
The canonical SMILES for (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc[n+](C)c1.
What is the InChIKey of (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate?
The InChIKey is RVOLLAQWKVFTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1.
What are the key properties of (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate?
(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate has a molecular weight of 181.21 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate is sourced from PubChem (CID 4991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).