N,N-Diethylethanaminium 3-[(2Z)-2-{[(3E)-5,5-Dimethyl-3-{[3-(3-Sulfonatopropyl)-1,3-Benzothiazol-3-Ium-2-Yl]Methylene}-1-Cyclohexen-1-Yl]Methylene}-1,3-Benzothiazol-3(2H)-Yl]-1-Propanesulfonate
[CAS# 147427-70-1]

Identification

• Name: N,N-Diethylethanaminium 3-[(2Z)-2-{[(3E)-5,5-Dimethyl-3-{[3-(3-Sulfonatopropyl)-1,3-Benzothiazol-3-Ium-2-Yl]Methylene}-1-Cyclohexen-1-Yl]Methylene}-1,3-Benzothiazol-3(2H)-Yl]-1-Propanesulfonate
• Synonyms: Benzothiazolium, 2-[[5,5-dimethyl-3-[[3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-2-cyclohexen-1-ylidene]methyl]-3-(3-sulfopropyl)-, inner salt, compd. with N,N-diethylethanamine (1:1) (9CI); N,N-diethyl-1-ethanaminium 3-{2-[(Z)-(5,5-dimethyl-3-{(E)-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene}-1-cyclohexen-1-yl)methylidene]-1,3-benzothiazol-3-yl}-1-propanesulfonate
• Molecular Formula: C₃₆H₄₉N₃O₆S₄
• Molecular Weight: 748.05
• CAS Registry Number: 147427-70-1
• SMILES: CC[NH+](CC)CC.CC1(CC(=CC(=Cc2[n+](c3ccccc3s2)CCCS(=O)(=O)[O-])C1)C=C4N(c5ccccc5S4)CCCS(=O)(=O)[O-])C
• InChI: 1S/C30H34N2O6S4.C6H15N/c1-30(2)20-22(18-28-31(13-7-15-41(33,34)35)24-9-3-5-11-26(24)39-28)17-23(21-30)19-29-32(14-8-16-42(36,37)38)25-10-4-6-12-27(25)40-29;1-4-7(5-2)6-3/h3-6,9-12,17-19H,7-8,13-16,20-21H2,1-2H3,(H-,33,34,35,36,37,38);4-6H2,1-3H3
• InChIKey: MIZQCSHRKPVLCG-UHFFFAOYSA-N

Properties

• Refractive index: (Cal.)