3-[(2Z)-2-[(E)-3-[4-ethyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2Z)-2-[(E)-3-[4-ethyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2Z)-2-[(E)-3-[4-ethyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2Z)-2-[(E)-3-[4-ethyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2Z)-2-[(E)-3-[4-ethyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2Z)-2-[(E)-3-[4-ethyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Formula: C25H29N2O8S2+ MolecularWeight: 549.63636

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C2C(=CC=C1)OC(=[N+]2CCCS(=O)(=O)O)C=CC=C3N(C4=CC=CC=C4O3)CCCS(=O)(=O)O

Isomeric SMILES

CCC1=C2C(=CC=C1)OC(=[N+]2CCCS(=O)(=O)O)/C=C/C=C\3/N(C4=CC=CC=C4O3)CCCS(=O)(=O)O

InChI

InChI=1S/C25H28N2O8S2/c1-2-19-9-5-12-22-25(19)27(16-8-18-37(31,32)33)24(35-22)14-6-13-23-26(15-7-17-36(28,29)30)20-10-3-4-11-21(20)34-23/h3-6,9-14H,2,7-8,15-18H2,1H3,(H-,28,29,30,31,32,33)/p+1