5-[1-(5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexyl)-4-carboxy-6-(4-methoxy-3-sulfo-phenyl)pyridin-1-ium-2-yl]-2-methoxy-benzenesulfonate

Systemtic Name: 5-[1-(5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexyl)-4-carboxy-6-(4-methoxy-3-sulfo-phenyl)pyridin-1-ium-2-yl]-2-methoxy-benzenesulfonate Openeye Name: 5-[1-(5-azaniumyl-6-hydroxy-6-oxo-hexyl)-4-carboxy-6-(4-methoxy-3-sulfo-phenyl)pyridin-1-ium-2-yl]-2-methoxy-benzenesulfonate CAS Name: 5-[1-(5-ammonio-6-hydroxy-6-oxohexyl)-4-carboxy-6-(4-methoxy-3-sulfophenyl)-2-pyridin-1-iumyl]-2-methoxybenzenesulfonate IUPAC Name: 5-[1-(5-azaniumyl-6-hydroxy-6-oxohexyl)-4-carboxy-6-(4-methoxy-3-sulfophenyl)pyridin-1-ium-2-yl]-2-methoxybenzenesulfonate Traditional Name: 5-[1-(5-ammonio-6-hydroxy-6-keto-hexyl)-4-carboxy-6-(4-methoxy-3-sulfo-phenyl)pyridin-1-ium-2-yl]-2-methoxy-besylate Formula: C26H29N2O12S2+ MolecularWeight: 625.64466

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=CC(=CC(=[N+]2CCCCC(C(=O)O)[NH3+])C3=CC(=C(C=C3)OC)S(=O)(=O)[O-])C(=O)O)S(=O)(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)C2=CC(=CC(=[N+]2CCCCC(C(=O)O)[NH3+])C3=CC(=C(C=C3)OC)S(=O)(=O)[O-])C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C26H28N2O12S2/c1-39-21-8-6-15(13-23(21)41(33,34)35)19-11-17(25(29)30)12-20(28(19)10-4-3-5-18(27)26(31)32)16-7-9-22(40-2)24(14-16)42(36,37)38/h6-9,11-14,18H,3-5,10,27H2,1-2H3,(H3-,29,30,31,32,33,34,35,36,37,38)/p+1