3-(2-{(E)-[7-{(Z)-[3-(2-Carboxyethyl)-1,3-Benzothiazol-2(3H)-Ylidene]Methyl}-4,4A,5,6-Tetrahydro-2(3H)-Naphthalenylidene]Methyl}-1,3-Benzothiazol-3-Ium-3-Yl)Propanoate
[CAS# 170153-80-7]

Identification

• Name: 3-(2-{(E)-[7-{(Z)-[3-(2-Carboxyethyl)-1,3-Benzothiazol-2(3H)-Ylidene]Methyl}-4,4A,5,6-Tetrahydro-2(3H)-Naphthalenylidene]Methyl}-1,3-Benzothiazol-3-Ium-3-Yl)Propanoate
• Synonyms: 3-(2-{[7-{[3-(3-hydroxy-3-oxopropyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}-4,4a,5,6-tetrahydro-2(3H)-naphthalenylidene]methyl}-1,3-benzothiazol-3-ium-3-yl)propanoate; Benzothiazolium, 3-(2-carboxyethyl)-2-[[7-[[3-(2-carboxyethyl)-2(3H)-benzothiazolylidene]methyl]-4,4a,5,6-tetrahydro-2(3H)-naphthalenylidene]methyl]-, inner salt (9CI)
• Molecular Formula: C₃₂H₃₀N₂O₄S₂
• Molecular Weight: 570.72
• CAS Registry Number: 170153-80-7
• SMILES: c1ccc2c(c1)[n+](c(s2)C=C3CCC4CCC(=CC4=C3)C=C5N(c6ccccc6S5)CCC(=O)O)CCC(=O)[O-]
• InChI: 1S/C32H30N2O4S2/c35-31(36)13-15-33-25-5-1-3-7-27(25)39-29(33)19-21-9-11-23-12-10-22(18-24(23)17-21)20-30-34(16-14-32(37)38)26-6-2-4-8-28(26)40-30/h1-8,17-20,23H,9-16H2,(H-,35,36,37,38)
• InChIKey: SBANQNGUQQOPFU-UHFFFAOYSA-N

Properties

• Refractive index: (Cal.)