pyridin-1-ium-1-yl N,N-dimethylcarbamate

C8H11N2O2+ — CID 4073854

IUPACpyridin-1-ium-1-yl N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[n+]1ccccc1
InChIInChI=1S/C8H11N2O2/c1-9(2)8(11)12-10-6-4-3-5-7-10/h3-7H,1-2H3/q+1
InChIKeyRHWIICZSOWZUJY-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.08
Rot. Bonds1

About pyridin-1-ium-1-yl N,N-dimethylcarbamate

pyridin-1-ium-1-yl N,N-dimethylcarbamate (PubChem CID 4073854) has the molecular formula C8H11N2O2+ and a molecular weight of 167.19 g/mol. Its IUPAC name is pyridin-1-ium-1-yl N,N-dimethylcarbamate.

Molecular Properties

Compound Namepyridin-1-ium-1-yl N,N-dimethylcarbamate
PubChem CID4073854
Molecular FormulaC8H11N2O2+
Molecular Weight167.19 g/mol
Exact Mass167.08
IUPAC Namepyridin-1-ium-1-yl N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[n+]1ccccc1
InChIInChI=1S/C8H11N2O2/c1-9(2)8(11)12-10-6-4-3-5-7-10/h3-7H,1-2H3/q+1
InChIKeyRHWIICZSOWZUJY-UHFFFAOYSA-N
XLogP0.08
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.08
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 pyridin-1-ium-1-yl N,N-dimethylcarbamate?
The IUPAC name of pyridin-1-ium-1-yl N,N-dimethylcarbamate (CID 4073854) is pyridin-1-ium-1-yl N,N-dimethylcarbamate.
What is the SMILES notation for pyridin-1-ium-1-yl N,N-dimethylcarbamate?
The canonical SMILES for pyridin-1-ium-1-yl N,N-dimethylcarbamate is CN(C)C(=O)O[n+]1ccccc1.
What is the InChIKey of pyridin-1-ium-1-yl N,N-dimethylcarbamate?
The InChIKey is RHWIICZSOWZUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2O2/c1-9(2)8(11)12-10-6-4-3-5-7-10/h3-7H,1-2H3/q+1.
What are the key properties of pyridin-1-ium-1-yl N,N-dimethylcarbamate?
pyridin-1-ium-1-yl N,N-dimethylcarbamate has a molecular weight of 167.19 g/mol, XLogP of 0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-yl N,N-dimethylcarbamate is sourced from PubChem (CID 4073854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).