56252-71-2 (([4-[[diethyl-[2-(hexadecanoylamino)ethyl]azaniumyl]methyl]phenyl]methyl-diethyl-[2-(hexadecanoylamino)ethyl]azanium;chloride)

基本信息

结构式：

[4-[[diethyl-[2-(hexadecanoylamino)ethyl]azaniumyl]methyl]phenyl]methyl-diethyl-[2-(hexadecanoylamino)ethyl]azanium;chlorideMOL文件

CAS号：

56252-71-2

英文名称：

[4-[[diethyl-[2-(hexadecanoylamino)ethyl]azaniumyl]methyl]phenyl]methyl-diethyl-[2-(hexadecanoylamino)ethyl]azanium;chloride

分子式：

C₅₂H₁₀₀N₄O₂

分子量：

813.376015663147

名称与标识

名称

英文别名：

[4-[[diethyl-[2-(hexadecanoylamino)ethyl]azaniumyl]methyl]phenyl]methyl-diethyl-[2-(hexadecanoylamino)ethyl]azanium,chloride;[4-[[diethyl-[2-(hexadecanoylamino)ethyl]azaniumyl]methyl]phenyl]methyl-diethyl-[2-(hexadecanoylamino)ethyl]azanium;chloride;NSC133616;NSC-133616;

标识符

InChIKey：

VHRBZNJTMRUMSE-UHFFFAOYSA-P

Inchi：

1S/C52H98N4O2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-51(57)53-43-45-55(9-3,10-4)47-49-39-41-50(42-40-49)48-56(11-5,12-6)46-44-54-52(58)38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h39-42H,7-38,43-48H2,1-6H3/p+2

SMILES：

O=C(CCCCCCCCCCCCCCC)NCC[N+](CC)(CC)CC1C=CC(=CC=1)C[N+](CC)(CC)CCNC(CCCCCCCCCCCCCCC)=O

物化性质

实验特性

LogP : 11.38060
PSA : 58.2

计算特性

精确分子量 : 812.7852

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