1-(5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl)-2,6-bis(4-methoxy-3-sulfo-phenyl)pyridin-1-ium-4-carboxylic acid

Systemtic Name: 1-(5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl)-2,6-bis(4-methoxy-3-sulfo-phenyl)pyridin-1-ium-4-carboxylic acid Openeye Name: 1-(5-amino-6-hydroxy-6-oxo-hexyl)-2,6-bis(4-methoxy-3-sulfo-phenyl)pyridin-1-ium-4-carboxylic acid CAS Name: 1-(5-amino-6-hydroxy-6-oxohexyl)-2,6-bis(4-methoxy-3-sulfophenyl)-4-pyridin-1-iumcarboxylic acid IUPAC Name: 1-(5-amino-6-hydroxy-6-oxohexyl)-2,6-bis(4-methoxy-3-sulfophenyl)pyridin-1-ium-4-carboxylic acid Traditional Name: 1-(5-amino-6-hydroxy-6-keto-hexyl)-2,6-bis(4-methoxy-3-sulfo-phenyl)pyridin-1-ium-4-carboxylic acid 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)N)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)N)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