CAS 51-60-5|3-[([Dimethylamino]carbonyl)-oxy]-N,N,N-trimethylbenzaminium methyl sulfate|neostigmine monomethyl sulfate|3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium methyl sulfate|NEOSTIGMINE ...

基本信息

化学结构

分子式

C₁₃H₂₂N₂O₆S

分子量

334.38858

精确质量

334.11985743

电荷

InChI

InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1

InChIKey

OSZNNLWOYWAHSS-UHFFFAOYSA-M

Canonic Smiles

O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C.COS(=O)(=O)[O-]

Isomeric Smiles

COS(=O)(=O)[O-].CN(C)C(=O)Oc1cc(ccc1)[N+](C)(C)C

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

-2.2459824

LogD (pH = 7.4)

-2.2459824

Log P

-2.2459824

摩尔折射率

75.2818

极化性

24.687561

极化表面积

29.54

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

3-[([Dimethylamino]carbonyl)-oxy]-N,N,N-trimethylbenzaminium methyl sulfateNEOSTIGMINE METHYL SULFATE3-(N,N-Dimethylcarbamoyloxy)-N,N,N,-trimethylanilinium methyl sulfateN,N,N-三甲基-2-[(二甲氨基)甲酰氧基]苯铵甲磺酸盐甲基硫酸新斯的明Neostigmine methyl sulfateIntrastigminaProstigminNeostigminMetastigminNormastigminJuvastigminStiglyn

IUPAC传统名

neostigmine monomethyl sulfate neostigmine methyl sulfate(1-)

IUPAC标准名

3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium methyl sulfate

名称和标识

数据登录号

EC号

200-109-5

CAS号

51-60-5

MDL号

MFCD00011796