CAS 28983-56-4|4-({4-[bis(4-{[4-(sodiooxysulfonyl)phenyl]amino}phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}amino)benzenesulfonic acid|4-[(4-{bis[4-({4-[(sodiooxy)sulfonyl]phenyl}amino)phenyl]met...

基本信息

化学结构

分子式

C₃₇H₂₇N₃Na₂O₉S₃

分子量

799.79952

精确质量

799.07048102

电荷

InChI

InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2

InChIKey

MCPLVIGCWWTHFH-UHFFFAOYSA-L

Canonic Smiles

[Na]OS(=O)(=O)c1ccc(cc1)Nc1ccc(cc1)/C(=C/1\C=C/C(=N/c2ccc(cc2)S(=O)(=O)O)/C=C1)/c1ccc(cc1)Nc1ccc(cc1)S(=O)(=O)O[Na]

Isomeric Smiles

OS(=O)(=O)c1ccc(cc1)/N=C/1\C=C/C(=C(/c2ccc(Nc3ccc(cc3)S(=O)(=O)O[Na])cc2)\c2ccc(Nc3ccc(cc3)S(=O)(=O)O[Na])cc2)/C=C1

计算属性

JChem

Acid pKa

-2.6259503

质子受体

质子供体