2-(1,3-benzothiazol-2-yl)-1-butyl-4-(4-methoxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-3-sulfonate hydrate

Systemtic Name: 2-(1,3-benzothiazol-2-yl)-1-butyl-4-(4-methoxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-3-sulfonate hydrate Openeye Name: 2-(1,3-benzothiazol-2-yl)-1-butyl-4-(4-methoxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-3-sulfonate hydrate CAS Name: 2-(1,3-benzothiazol-2-yl)-1-butyl-4-(4-methoxyphenyl)-6-(4-sulfophenyl)-3-pyridin-1-iumsulfonate hydrate IUPAC Name: 2-(1,3-benzothiazol-2-yl)-1-butyl-4-(4-methoxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-3-sulfonate hydrate Traditional Name: 2-(1,3-benzothiazol-2-yl)-1-butyl-4-(4-methoxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-3-sulfonate hydrate Formula: C29H28N2O8S3 MolecularWeight: 628.73622

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(C=C(C(=C1C2=NC3=CC=CC=C3S2)S(=O)(=O)[O-])C4=CC=C(C=C4)OC)C5=CC=C(C=C5)S(=O)(=O)O.O

Isomeric SMILES

CCCC[N+]1=C(C=C(C(=C1C2=NC3=CC=CC=C3S2)S(=O)(=O)[O-])C4=CC=C(C=C4)OC)C5=CC=C(C=C5)S(=O)(=O)O.O

InChI

InChI=1S/C29H26N2O7S3.H2O/c1-3-4-17-31-25(20-11-15-22(16-12-20)40(32,33)34)18-23(19-9-13-21(38-2)14-10-19)28(41(35,36)37)27(31)29-30-24-7-5-6-8-26(24)39-29;/h5-16,18H,3-4,17H2,1-2H3,(H-,32,33,34,35,36,37);1H2