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

Systemtic Name: 3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)-2-benzo[e][1,3]benzothiazol-1-iumyl]methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C26H25N2O7S4- MolecularWeight: 605.7459

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)SC(=CC3=[N+](C4=C(S3)C=CC5=CC=CC=C54)CCCS(=O)(=O)[O-])N2CCCS(=O)(=O)[O-]

Isomeric SMILES

COC1=CC2=C(C=C1)S/C(=C\C3=[N+](C4=C(S3)C=CC5=CC=CC=C54)CCCS(=O)(=O)[O-])/N2CCCS(=O)(=O)[O-]

InChI

InChI=1S/C26H26N2O7S4/c1-35-19-9-11-22-21(16-19)27(12-4-14-38(29,30)31)24(36-22)17-25-28(13-5-15-39(32,33)34)26-20-7-3-2-6-18(20)8-10-23(26)37-25/h2-3,6-11,16-17H,4-5,12-15H2,1H3,(H-,29,30,31,32,33,34)/p-1