{2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}{2-[(3-{[2-(1-{2-[(2-is opropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}-1,1-dimethylammonio)ethoxy]meth yl}oxetan-3-yl)methoxy]ethyl}dimethyla|{2-[(2-...

基本信息

化学结构

分子式

C₃₇H₇₀Cl₂N₂O₇

分子量

725.8669

精确质量

724.45600795

电荷

InChI

InChI=1S/C37H70N2O7.2ClH/c1-27(2)31-13-11-29(5)19-33(31)45-35(40)21-38(7,8)15-17-42-23-37(25-44-26-37)24-43-18-16-39(9,10)22-36(41)46-34-20-30(6)12-14-32(34)28(3)4;;/h27-34H,11-26H2,1-10H3;2*1H/q+2;;/p-2

InChIKey

ASNBNDTVOCXAST-UHFFFAOYSA-L

Canonic Smiles

CC1CCC(C(C1)OC(=O)C[N+](CCOCC1(COCC[N+](CC(=O)OC2CC(C)CCC2C(C)C)(C)C)COC1)(C)C)C(C)C.[Cl-].[Cl-]

Isomeric Smiles

O(C1C(CCC(C1)C)C(C)C)C(=O)C[N+](CCOCC1(COC1)COCC[N+](CC(=O)OC1C(CCC(C1)C)C(C)C)(C)C)(C)C.[Cl-].[Cl-]

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

-2.964559

LogD (pH = 7.4)

-2.964559

Log P

-2.964559

摩尔折射率

205.6608

极化性

73.229416

极化表面积

80.29

可自由旋转的化学键

里宾斯基五规则

false

数据来源

学术数据

产品目录

数据来源

名称和标识

IUPAC传统名

{2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}({2-[(3-{[2-({2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}dimethylaminio)ethoxy]methyl}oxetan-3-yl)methoxy]ethyl})dimethylazanium dichloride

别名

{2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}{2-[(3-{[2-(1-{2-[(2-is opropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}-1,1-dimethylammonio)ethoxy]meth yl}oxetan-3-yl)methoxy]ethyl}dimethyla

IUPAC标准名

(2-{[3-({2-[dimethyl(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)azaniumyl]ethoxy}methyl)oxetan-3-yl]methoxy}ethyl)dimethyl(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)azanium dichloride

名称和标识

数据登录号

MDL号

MFCD00526266

PubChem SID

162069184

PubChem CID

2778053

数据登录号

化合物性质

暂无数据

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