3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2E)-2-[(E)-2-ethyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate Formula: C37H36N2O7S3 MolecularWeight: 716.88594

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)O)C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(S1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)O)/C=C/4\N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C37H36N2O7S3/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45)