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

Systemtic Name: 3-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate Openeye Name: 3-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate CAS Name: 3-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)-2-benzo[e][1,3]benzothiazol-1-iumyl]methylidene]butylidene]-1-thieno[2,3-e][1,3]benzothiazolyl]-1-propanesulfonate IUPAC Name: 3-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate Traditional Name: 3-[2-[2-ethyl-3-[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-5-methoxy-thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate Formula: C32H31N2O7S5- MolecularWeight: 715.92274

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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=C(C6=C5SC=C6)OC)CCCS(=O)(=O)[O-]

Isomeric SMILES

CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)[O-])C=C4N(C5=C(S4)C=C(C6=C5SC=C6)OC)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C32H32N2O7S5/c1-3-21(18-28-33(13-6-16-45(35,36)37)30-23-9-5-4-8-22(23)10-11-26(30)43-28)19-29-34(14-7-17-46(38,39)40)31-27(44-29)20-25(41-2)24-12-15-42-32(24)31/h4-5,8-12,15,18-20H,3,6-7,13-14,16-17H2,1-2H3,(H-,35,36,37,38,39,40)/p-1