Standard Compound Records

Database Entry: cq_04921

2D-Structure

3D-Structure

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Basic Information

Name:Neostigmine bromide;Neo proserine
Synonyms:Neostigmine bromide;Neo proserine;(m-Hydroxyphenyl)trimethylammonium bromide dimethylcarbamate;114-80-7;3-Dimethylcarbamoxyphenyl trimethyl ammonium bromide;3-Hydroxyphenyltrimethylammonium bromide dimethylcarbamic ester;59-99-4;AMMONIUM, (m-HYDROXYPHENYL)TRIMETHYL-, BROMIDE, DIMETHYLCARBAMATE;Benzenaminium, 3-(((dimethylamino)carbonyl)oxy)-N,N,N-trimethyl-, bromide;Bromure de neostigmine [INN-French];Bromuro de neostigmina [INN-Spanish];Carbamic acid, dimethyl-, ester with (m-hydroxyphenyl)trimethylammonium bromide;EINECS 204-054-8;Eustigmin bromide;Kirkstigmine bromide;Leostigmine bromide;Neoserine bromide;Neostigmina bromuro [DCIT];Neostigmine bromide [BAN:INN:JAN];Neostigmine methyl bromide;Neostigmini bromidum [INN-Latin];Philostigmin bromide;Proserine bromide;Prostigmin bromide;Prostigmine bromide;RCRA waste number U053;Stigmanol bromide;Stigmosan bromide;Synstigmin bromide;Synstigmini bromidum;Synthostigmine bromide;Syntostigmin (tablet);Syntostigmin bromide;Syntostigmine bromide;Vagostigmine bromide;neo-Proserin;[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-ammonium bromide;[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium bromide;[3-(dimethylamino-oxo-methoxy)phenyl]-trimethyl-ammonium bromide
Molecular Weight:303.19546
Formula:C12H19BrN2O2
CAS:114-80-7;59-99-4
Isomeric SMILES:CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Br-]
Canonical SMILES:CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Br-]
InChI:InChI=1/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1
Experimental Water Solubility:5E+005 mg/L [MERCK INDEX (1996)]
Predicted Water Solubility:0.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.13 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C08197
PubChem SID:151382
PubChem CID:8246
ChemIDplus:000114807
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1311823,6,7,81138.6N_AN_AN_A
2C1321823,9,10,112238.6N_AN_AN_A
3C1331936,12,13,143356.5N_AN_AN_A
4C1341936,15,16,174456.5N_AN_AN_A
5C1351936,18,19,205556.5N_AN_AN_A
6C3251227,26,266129.0N_AN_AN_A
7C3271425,30,477118.5N_AN_AN_A
8C3261325,29,388121.5N_AN_AN_A
9C3281530,29,599109.0N_AN_AN_A
10C4301727,28,361010146.5N_AN_AN_A
11C4291626,28,221111151.5N_AN_AN_A
12C4241123,21,221212154.5N_AN_AN_A
13N231031,32,241313N_AN_AN_AN_A
14N362033,34,35,301414N_AN_AN_AN_A
15O218241515N_AN_AN_AN_A
16O22929,24N_AN_AN_AN_AN_AN_A
17Br11N_AN_AN_AN_AN_AN_A
18H6631N_AN_A2.9N_AN_AN_A
19H7631N_AN_A2.9N_AN_AN_A
20H8631N_AN_A2.9N_AN_AN_A
21H9632N_AN_A2.9N_AN_AN_A
22H10632N_AN_A2.9N_AN_AN_A
23H11632N_AN_A2.9N_AN_AN_A
24H12733N_AN_A3.72N_AN_AN_A
25H13733N_AN_A3.72N_AN_AN_A
26H14733N_AN_A3.72N_AN_AN_A
27H15734N_AN_A3.72N_AN_AN_A
28H16734N_AN_A3.72N_AN_AN_A
29H17734N_AN_A3.72N_AN_AN_A
30H18735N_AN_A3.72N_AN_AN_A
31H19735N_AN_A3.72N_AN_AN_A
32H20735N_AN_A3.72N_AN_AN_A
33H2225N_AN_A7.59N_AN_AN_A
34H4427N_AN_A7.76N_AN_AN_A
35H3326N_AN_A7.38N_AN_AN_A
36H5528N_AN_A7.76N_AN_AN_A

Mass Spectra related

C12N14 Mass data:302.062990464
C13N14 Mass data:314.103248518
C12N15 Mass data:304.057060251
C13N15 Mass data:316.097318305

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug