3-[(2Z)-5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2Z)-5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylene]-1,3-benzoxazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-5-phenyl-2-[[1-(3-sulfonatopropyl)-2-benzo[e][1,3]benzothiazol-1-iumyl]methylidene]-1,3-benzoxazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylene]-1,3-benzoxazol-3-yl]propane-1-sulfonate Formula: C31H27N2O7S3- MolecularWeight: 635.75028

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=CC3=C(C=C2)OC(=CC4=[N+](C5=C(S4)C=CC6=CC=CC=C65)CCCS(=O)(=O)[O-])N3CCCS(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)C2=CC3=C(C=C2)O/C(=C\C4=[N+](C5=C(S4)C=CC6=CC=CC=C65)CCCS(=O)(=O)[O-])/N3CCCS(=O)(=O)[O-]

InChI

InChI=1S/C31H28N2O7S3/c34-42(35,36)18-6-16-32-26-20-24(22-8-2-1-3-9-22)12-14-27(26)40-29(32)21-30-33(17-7-19-43(37,38)39)31-25-11-5-4-10-23(25)13-15-28(31)41-30/h1-5,8-15,20-21H,6-7,16-19H2,(H-,34,35,36,37,38,39)/p-1