(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide

C15H17BrN2O2 — CID 11481

IUPAC(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
SMILESCN(C)C(=O)Oc1ccc[n+](Cc2ccccc2)c1.[Br-]
InChIInChI=1S/C15H17N2O2.BrH/c1-16(2)15(18)19-14-9-6-10-17(12-14)11-13-7-4-3-5-8-13;/h3-10,12H,11H2,1-2H3;1H/q+1;/p-1
InChIKeyYIUNVJGEMXODJX-UHFFFAOYSA-M
MW337.22 g/mol
LogP-0.91
Rot. Bonds3

About (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide

(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide (PubChem CID 11481) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide.

Molecular Properties

Compound Name(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
PubChem CID11481
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
SMILESCN(C)C(=O)Oc1ccc[n+](Cc2ccccc2)c1.[Br-]
InChIInChI=1S/C15H17N2O2.BrH/c1-16(2)15(18)19-14-9-6-10-17(12-14)11-13-7-4-3-5-8-13;/h3-10,12H,11H2,1-2H3;1H/q+1;/p-1
InChIKeyYIUNVJGEMXODJX-UHFFFAOYSA-M
XLogP-0.91
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide 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 (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The IUPAC name of (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide (CID 11481) is (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide.
What is the SMILES notation for (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The canonical SMILES for (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide is CN(C)C(=O)Oc1ccc[n+](Cc2ccccc2)c1.[Br-].
What is the InChIKey of (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The InChIKey is YIUNVJGEMXODJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17N2O2.BrH/c1-16(2)15(18)19-14-9-6-10-17(12-14)11-13-7-4-3-5-8-13;/h3-10,12H,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide has a molecular weight of 337.22 g/mol, XLogP of -0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide is sourced from PubChem (CID 11481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).