3-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate

Systemtic Name: 3-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate Openeye Name: 3-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate CAS Name: 3-[(2E)-2-[[1-(3-sulfopropyl)-2-benzo[e][1,3]benzothiazol-1-iumyl]methylidene]-1-benzo[e][1,3]benzothiazolyl]-1-propanesulfonate IUPAC Name: 3-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate Traditional Name: 3-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate Formula: C29H26N2O6S4 MolecularWeight: 626.78654

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CC3=C2N(C(=CC4=[N+](C5=C(S4)C=CC6=CC=CC=C65)CCCS(=O)(=O)O)S3)CCCS(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)C=CC3=C2N(/C(=C\C4=[N+](C5=C(S4)C=CC6=CC=CC=C65)CCCS(=O)(=O)O)/S3)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C29H26N2O6S4/c32-40(33,34)17-5-15-30-26(38-24-13-11-20-7-1-3-9-22(20)28(24)30)19-27-31(16-6-18-41(35,36)37)29-23-10-4-2-8-21(23)12-14-25(29)39-27/h1-4,7-14,19H,5-6,15-18H2,(H-,32,33,34,35,36,37)