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

Systemtic Name: 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)-2-benzo[e][1,3]benzothiazol-1-iumyl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-2-[(E)-2-ethyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C30H31N2O7S4- MolecularWeight: 659.83634

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)[O-])C=C4N(C5=C(S4)C=CC(=C5)OC)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)[O-])/C=C\4/N(C5=C(S4)C=CC(=C5)OC)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C30H32N2O7S4/c1-3-21(18-28-31(14-6-16-42(33,34)35)25-20-23(39-2)11-13-26(25)40-28)19-29-32(15-7-17-43(36,37)38)30-24-9-5-4-8-22(24)10-12-27(30)41-29/h4-5,8-13,18-20H,3,6-7,14-17H2,1-2H3,(H-,33,34,35,36,37,38)/p-1