3-[2-[(Z)-2-[(E)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxy-thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[(Z)-2-[(E)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxy-thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(Z)-2-[(E)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxy-thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(Z)-2-[(E)-(1-ethyl-2-benzo[e][1,3]benzothiazolylidene)methyl]but-1-enyl]-5-methoxy-1-thieno[2,3-e][1,3]benzothiazol-1-iumyl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(Z)-2-[(E)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(Z)-2-[(E)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxy-thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid Formula: C31H31N2O4S4+ MolecularWeight: 623.84884

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=C(C3=C2SC=C3)OC)CCCS(=O)(=O)O)C=C4N(C5=C(S4)C=CC6=CC=CC=C65)CC

Isomeric SMILES

CC/C(=C/C1=[N+](C2=C(S1)C=C(C3=C2SC=C3)OC)CCCS(=O)(=O)O)/C=C/4\N(C5=C(S4)C=CC6=CC=CC=C65)CC

InChI

InChI=1S/C31H30N2O4S4/c1-4-20(17-27-32(5-2)29-22-10-7-6-9-21(22)11-12-25(29)39-27)18-28-33(14-8-16-41(34,35)36)30-26(40-28)19-24(37-3)23-13-15-38-31(23)30/h6-7,9-13,15,17-19H,4-5,8,14,16H2,1-3H3/p+1