BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

neostigmine

Graphical representations:

neostigmine image

Molecular Formula: C12 H19 N2 O2 +

Natural Isotopic Abundance Mass: 223.29146

Mono-Isotopic Molecular Masses:

  • C12N14: 223.1446528645
  • C13N14: 235.1849109181
  • C12N15: 225.1387226509
  • C13N15: 237.1789807045

InCHi String: InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1

canonical and isomeric SMILES: CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C

PUBCHEM iupac NAME
[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-ammonium

PUBCHEM iupac CAS NAME
[3-[dimethylamino(oxo)methoxy]phenyl]-trimethylammonium

PUBCHEM iupac SYSTEMATIC NAME
[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium

PubChem Substance (SID):   111677888   9467   93165415
PubChem Compound (CID):   4456
KEGG: Compound ID   C07258
CAS Registry IDs:   59-99-4   51-60-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:7514   EPA DSSTox 23360   ChemSpider 4301   ChemBank KBioGR_000623   NMRShiftDB 20200212   ZINC ZINC00001792

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.