3-[(2Z)-5-pyrrol-1-yl-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2Z)-5-pyrrol-1-yl-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2Z)-5-pyrrol-1-yl-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2Z)-5-(1-pyrrolyl)-2-[(2E)-2-[[1-(3-sulfopropyl)-2-benzo[e][1,3]benzothiazol-1-iumyl]methylidene]butylidene]-1,3-benzoxazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2Z)-5-pyrrol-1-yl-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2Z)-2-[(E)-2-ethyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Formula: C33H34N3O7S3+ MolecularWeight: 680.83396

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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(O4)C=CC(=C5)N6C=CC=C6)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(O4)C=CC(=C5)N6C=CC=C6)CCCS(=O)(=O)O

InChI

InChI=1S/C33H33N3O7S3/c1-2-24(22-32-36(18-8-20-46(40,41)42)33-27-10-4-3-9-25(27)11-14-30(33)44-32)21-31-35(17-7-19-45(37,38)39)28-23-26(12-13-29(28)43-31)34-15-5-6-16-34/h3-6,9-16,21-23H,2,7-8,17-20H2,1H3,(H-,37,38,39,40,41,42)/p+1