5-[1-(5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxy-benzenesulfonate trihydrate

Systemtic Name: 5-[1-(5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxy-benzenesulfonate trihydrate Openeye Name: 5-[1-(5-amino-6-hydroxy-6-oxo-hexyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxy-benzenesulfonate trihydrate CAS Name: 5-[1-(5-amino-6-hydroxy-6-oxohexyl)-2,6-bis(4-sulfophenyl)-4-pyridin-1-iumyl]-2-methoxybenzenesulfonate trihydrate IUPAC Name: 5-[1-(5-amino-6-hydroxy-6-oxohexyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate trihydrate Traditional Name: 5-[1-(5-amino-6-hydroxy-6-keto-hexyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxy-besylate trihydrate Formula: C30H36N2O15S3 MolecularWeight: 760.80624

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=C(C=C3)S(=O)(=O)O)CCCCC(C(=O)O)N)C4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)[O-].O.O.O

Isomeric SMILES

COC1=C(C=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=C(C=C3)S(=O)(=O)O)CCCCC(C(=O)O)N)C4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)[O-].O.O.O

InChI

InChI=1S/C30H30N2O12S3.3H2O/c1-44-28-14-9-21(18-29(28)47(41,42)43)22-16-26(19-5-10-23(11-6-19)45(35,36)37)32(15-3-2-4-25(31)30(33)34)27(17-22)20-7-12-24(13-8-20)46(38,39)40;;;/h5-14,16-18,25H,2-4,15,31H2,1H3,(H3-,33,34,35,36,37,38,39,40,41,42,43);3*1H2