(2E)-5-methyl-2-[(E)-2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azinan-1-ium]-2'-carboxylic acid

Systemtic Name: (2E)-5-methyl-2-[(E)-2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azinan-1-ium]-2'-carboxylic acid Openeye Name: (2E)-5-methyl-2-[(E)-2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azinan-1-ium]-2'-carboxylic acid CAS Name: (2E)-5-methyl-2-[(E)-2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-2'-spiro[1,3-benzoxazol-3-ium-3,1'-azinan-1-ium]carboxylic acid IUPAC Name: (2E)-5-methyl-2-[(E)-2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azinan-1-ium]-2'-carboxylic acid Traditional Name: (2E)-5-methyl-2-[(E)-2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azinan-1-ium]-2'-carboxylic acid Formula: C29H34N2O7S+2 MolecularWeight: 554.65446

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC(=[N+]2CCCS(=O)(=O)O)C=C(C)C=C3[N+]4(CCCCC4C(=O)O)C5=C(O3)C=CC(=C5)C

Isomeric SMILES

CC1=CC2=C(C=C1)OC(=[N+]2CCCS(=O)(=O)O)/C=C(\C)/C=C/3\[N+]4(CCCCC4C(=O)O)C5=C(O3)C=CC(=C5)C

InChI

InChI=1S/C29H32N2O7S/c1-19-8-10-25-22(15-19)30(12-6-14-39(34,35)36)27(37-25)17-21(3)18-28-31(13-5-4-7-23(31)29(32)33)24-16-20(2)9-11-26(24)38-28/h8-11,15-18,23H,4-7,12-14H2,1-3H3/p+2/b21-17+,28-18+