N,N-Diethylethanaminium 3-[(2Z)-5-chloro-2-{[(3E)-3-{[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene}-2,5,5-trimethyl-1-cyclohexen-1-yl]methylene}-1,3-benzothiazol-3(2H)-yl]-1-propanesulfonate
[CAS# 202135-09-9]

Identification

• Name: N,N-Diethylethanaminium 3-[(2Z)-5-chloro-2-{[(3E)-3-{[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene}-2,5,5-trimethyl-1-cyclohexen-1-yl]methylene}-1,3-benzothiazol-3(2H)-yl]-1-propanesulfonate
• Synonyms: Benzothiazolium, 5-chloro-2-[[3-[[5-chloro-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-2,5,5-trimethyl-2-cyclohexen-1-ylidene]methyl]-3-(3-sulfopropyl)-, inner salt, compd. with N,N-diethylethanamine (1:1) (9CI); N,N-diethyl-1-ethanaminium 3-{5-chloro-2-[(Z)-(3-{(E)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene}-2,5,5-trimethyl-1-cyclohexen-1-yl)methylidene]-1,3-benzothiazol-3-yl}-1-p
• Molecular Formula: C₃₇H₄₉Cl₂N₃O₆S₄
• Molecular Weight: 830.97
• CAS Registry Number: 202135-09-9
• SMILES: CC[NH+](CC)CC.CC1=C(CC(CC1=Cc2[n+](c3cc(ccc3s2)Cl)CCCS(=O)(=O)[O-])(C)C)C=C4N(c5cc(ccc5S4)Cl)CCCS(=O)(=O)[O-]
• InChI: 1S/C31H34Cl2N2O6S4.C6H15N/c1-20-21(14-29-34(10-4-12-44(36,37)38)25-16-23(32)6-8-27(25)42-29)18-31(2,3)19-22(20)15-30-35(11-5-13-45(39,40)41)26-17-24(33)7-9-28(26)43-30;1-4-7(5-2)6-3/h6-9,14-17H,4-5,10-13,18-19H2,1-3H3,(H-,36,37,38,39,40,41);4-6H2,1-3H3
• InChIKey: QHWFOIQMQRNAQK-UHFFFAOYSA-N

Properties

• Refractive index: (Cal.)