4-[(2Z)-2-[(2E)-2-[[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate

Systemtic Name: 4-[(2Z)-2-[(2E)-2-[[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate Openeye Name: 4-[(2Z)-2-[(2E)-2-[[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate CAS Name: 4-[(2Z)-2-[(2E)-2-[[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]-2-butanesulfonate IUPAC Name: 4-[(2Z)-2-[(2E)-2-[[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate Traditional Name: 4-[(2Z)-2-[(E)-3-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-ethyl-prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate Formula: C34H38N2O9S3 MolecularWeight: 714.86852

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCS(=O)(=O)O)C=C3N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCC(C)S(=O)(=O)[O-]

Isomeric SMILES

CC/C(=C\C1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCS(=O)(=O)O)/C=C\3/N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCC(C)S(=O)(=O)[O-]

InChI

InChI=1S/C34H38N2O9S3/c1-5-24(19-34-36(15-9-17-47(37,38)39)28-21-30(43-3)31(44-4)22-32(28)46-34)18-33-35(16-14-23(2)48(40,41)42)27-20-26(12-13-29(27)45-33)25-10-7-6-8-11-25/h6-8,10-13,18-23H,5,9,14-17H2,1-4H3,(H-,37,38,39,40,41,42)