3-[(2E)-2-[(2Z)-2-[[5-chloranyl-3-(3-sulfopropyl)-3a,4-dihydro-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2E)-2-[(2Z)-2-[[5-chloranyl-3-(3-sulfopropyl)-3a,4-dihydro-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2E)-2-[(2Z)-2-[[5-chloro-3-(3-sulfopropyl)-3a,4-dihydro-1,3-benzoxazol-3-ium-2-yl]methylene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2E)-2-[(2Z)-2-[[5-chloro-3-(3-sulfopropyl)-3a,4-dihydro-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2E)-2-[(2Z)-2-[[5-chloro-3-(3-sulfopropyl)-3a,4-dihydro-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2E)-2-[(Z)-3-[5-chloro-3-(3-sulfopropyl)-3a,4-dihydro-1,3-benzoxazol-3-ium-2-yl]-2-ethyl-prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Formula: C31H34ClN2O8S2+ MolecularWeight: 662.19326

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2CC(=CC=C2O1)Cl)CCCS(=O)(=O)O)C=C3N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCCS(=O)(=O)O

Isomeric SMILES

CC/C(=C/C1=[N+](C2CC(=CC=C2O1)Cl)CCCS(=O)(=O)O)/C=C/3\N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCCS(=O)(=O)O

InChI

InChI=1S/C31H33ClN2O8S2/c1-2-22(19-31-34(15-7-17-44(38,39)40)27-21-25(32)11-13-29(27)42-31)18-30-33(14-6-16-43(35,36)37)26-20-24(10-12-28(26)41-30)23-8-4-3-5-9-23/h3-5,8-13,18-20,27H,2,6-7,14-17,21H2,1H3,(H-,35,36,37,38,39,40)/p+1