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

Systemtic Name: pyridin-1-ium; 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate Openeye Name: pyridin-1-ium; 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate CAS Name: pyridin-1-ium; 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)-2-benzo[e][1,3]benzothiazol-1-iumyl]methylidene]butylidene]-1-benzo[e][1,3]benzothiazolyl]-1-propanesulfonate IUPAC Name: pyridin-1-ium; 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-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]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate; pyridin-1-ium Formula: C38H37N3O6S4 MolecularWeight: 759.97688

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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=CC6=CC=CC=C65)CCCS(=O)(=O)[O-].C1=CC=[NH+]C=C1

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=CC6=CC=CC=C65)CCCS(=O)(=O)[O-].C1=CC=[NH+]C=C1

InChI

InChI=1S/C33H32N2O6S4.C5H5N/c1-2-23(21-30-34(17-7-19-44(36,37)38)32-26-11-5-3-9-24(26)13-15-28(32)42-30)22-31-35(18-8-20-45(39,40)41)33-27-12-6-4-10-25(27)14-16-29(33)43-31;1-2-4-6-5-3-1/h3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39,40,41);1-5H