3-[2-[(E)-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[(E)-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(E)-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(E)-[1-[3-(ethylaminooxysulfonyl)propyl]-2-benzo[e][1,3]benzothiazolylidene]methyl]-1-benzo[e][1,3]benzothiazol-1-iumyl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(E)-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(E)-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid Formula: C31H32N3O6S4+ MolecularWeight: 670.86228

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Descriptors Computed from Structure

Canonical SMILES:

CCNOS(=O)(=O)CCCN1C(=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CCCS(=O)(=O)O)SC5=C1C6=CC=CC=C6C=C5

Isomeric SMILES

CCNOS(=O)(=O)CCCN1/C(=C\C2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CCCS(=O)(=O)O)/SC5=C1C6=CC=CC=C6C=C5

InChI

InChI=1S/C31H31N3O6S4/c1-2-32-40-44(38,39)20-8-18-34-29(42-27-16-14-23-10-4-6-12-25(23)31(27)34)21-28-33(17-7-19-43(35,36)37)30-24-11-5-3-9-22(24)13-15-26(30)41-28/h3-6,9-16,21,32H,2,7-8,17-20H2,1H3/p+1