3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2Z)-5-[anilino(oxo)methyl]-2-[(2E)-2-[[5-[anilino(oxo)methyl]-3-(3-methylsulfonylpropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2Z)-2-[(E)-2-ethyl-3-[3-(3-mesylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Formula: C40H41N4O9S2+ MolecularWeight: 785.90494

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C(=O)NC3=CC=CC=C3)CCCS(=O)(=O)C)C=C4N(C5=C(O4)C=CC(=C5)C(=O)NC6=CC=CC=C6)CCCS(=O)(=O)O

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(O1)C=CC(=C2)C(=O)NC3=CC=CC=C3)CCCS(=O)(=O)C)/C=C\4/N(C5=C(O4)C=CC(=C5)C(=O)NC6=CC=CC=C6)CCCS(=O)(=O)O

InChI

InChI=1S/C40H40N4O9S2/c1-3-28(24-37-43(20-10-22-54(2,47)48)33-26-29(16-18-35(33)52-37)39(45)41-31-12-6-4-7-13-31)25-38-44(21-11-23-55(49,50)51)34-27-30(17-19-36(34)53-38)40(46)42-32-14-8-5-9-15-32/h4-9,12-19,24-27H,3,10-11,20-23H2,1-2H3,(H2-,41,42,45,46,49,50,51)/p+1