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 perchlorate

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 perchlorate 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 perchlorate CAS Name: 5-[1-(5-ammonio-6-hydroxy-6-oxohexyl)-4-carboxy-6-(4-methoxy-3-sulfophenyl)-2-pyridin-1-iumyl]-2-methoxybenzenesulfonate perchlorate IUPAC Name: 5-[1-(5-azaniumyl-6-hydroxy-6-oxohexyl)-4-carboxy-6-(4-methoxy-3-sulfophenyl)pyridin-1-ium-2-yl]-2-methoxybenzenesulfonate perchlorate 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 perchlorate Formula: C26H29ClN2O16S2 MolecularWeight: 725.09526

Click to see the large picture

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.[O-]Cl(=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.[O-]Cl(=O)(=O)=O

InChI

InChI=1S/C26H28N2O12S2.ClHO4/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;2-1(3,4)5/h6-9,11-14,18H,3-5,10,27H2,1-2H3,(H3-,29,30,31,32,33,34,35,36,37,38);(H,2,3,4,5)