33628-07-8
2-(3-(5-CHLORO-1-SULFO PROPYL-3-ETHYL-6-TRIFLUOROMETHYL-2-BENZIMIDAZOLINYLIDENE) PROPENYL)-5-CHLORO-3-ETHYL-1-SULFOPROPYL-6-TRIFLUOROMETHYL BENZIMIDAZOLIUM HYDROXIDE, INNER SALT, SODIUM SALT
Name2-(3-(5-CHLORO-1-SULFO PROPYL-3-ETHYL-6-TRIFLUOROMETHYL-2-BENZIMIDAZOLINYLIDENE) PROPENYL)-5-CHLORO-3-ETHYL-1-SULFOPROPYL-6-TRIFLUOROMETHYL BENZIMIDAZOLIUM HYDROXIDE, INNER SALT, SODIUM SALT
pro_formulaC29 H29 Cl2 F6 N4 O6 S2 . Na
1Identification
【Name】
2-(3-(5-CHLORO-1-SULFO PROPYL-3-ETHYL-6-TRIFLUOROMETHYL-2-BENZIMIDAZOLINYLIDENE) PROPENYL)-5-CHLORO-3-ETHYL-1-SULFOPROPYL-6-TRIFLUOROMETHYL BENZIMIDAZOLIUM HYDROXIDE, INNER SALT, SODIUM SALT
【CAS】
【MDL】
MFCD00142782
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C29 H29 Cl2 F6 N4 O6 S2 . Na
【pro_molWeight】
801.586
【Inchi】
InChI=1S/C29H30Cl2F6N4O6S2.Na/c1-3-38-24-16-20(30)18(28(32,33)34)14-22(24)40(10-6-12-48(42,43)44)26(38)8-5-9-27-39(4-2)25-17-21(31)19(29(35,36)37)15-23(25)41(27)11-7-13-49(45,46)47;/h5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3,(H-,42,43,44,45,46,47);/q;+1/p-1
【InChIKey】
InChIKey=XJTFGUSFOPRUQV-UHFFFAOYSA-M
【SMILES】
CCn1c2cc(c(cc2[n+](c1/C=C/C=C/3\N(c4cc(c(cc4N3CCCS(=O)(=O)[O-])C(F)(F)F)Cl)CC)CCCS(=O)(=O)[O-])C(F)(F)F)Cl.[Na+]
【MOL File】
2-(3-(5-CHLORO-1-SUL….mol
2ChemicalProperties
【ComputedProperties】
pro_donors:0
pro_acceptors:10
XLogP3:4.0
Bulk/Fine:F
3MaterialMSDS
4CMLFile
2-(3-(5-CHLORO-1-SULFO PROPYL-3-ETHYL-6-TRIFLUOROMETHYL-2-BENZIMIDAZOLINYLIDENE) PROPENYL)-5-CHLORO-3-ETHYL-1-SULFOPROPYL-6-TRIFLUOROMETHYL BENZIMIDAZOLIUM HYDROXIDE, INNER SALT, SODIUM SALT.cml