3-[2-[2-methyl-3-[5-methyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[2-methyl-3-[5-methyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[2-methyl-3-[5-methyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate CAS Name: 3-[2-[2-methyl-3-[5-methyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[2-methyl-3-[5-methyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[2-methyl-3-[5-methyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate Formula: C31H31N2O7S3- MolecularWeight: 639.78204

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC(=[N+]2CCCS(=O)(=O)[O-])C=C(C)C=C3N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=CC2=C(C=C1)SC(=[N+]2CCCS(=O)(=O)[O-])C=C(C)C=C3N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C31H32N2O7S3/c1-22-10-13-29-27(18-22)33(15-7-17-43(37,38)39)31(41-29)20-23(2)19-30-32(14-6-16-42(34,35)36)26-21-25(11-12-28(26)40-30)24-8-4-3-5-9-24/h3-5,8-13,18-21H,6-7,14-17H2,1-2H3,(H-,34,35,36,37,38,39)/p-1