2-methoxy-5-[1-pyridin-2-yl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid perchlorate hydrate

Systemtic Name: 2-methoxy-5-[1-pyridin-2-yl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid perchlorate hydrate Openeye Name: 2-methoxy-5-[1-(2-pyridyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid perchlorate hydrate CAS Name: 2-methoxy-5-[1-(2-pyridinyl)-2,6-bis(4-sulfophenyl)-4-pyridin-1-iumyl]benzenesulfonic acid perchlorate hydrate IUPAC Name: 2-methoxy-5-[1-pyridin-2-yl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid perchlorate hydrate Traditional Name: 2-methoxy-5-[1-(2-pyridyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]besylic acid perchlorate hydrate Formula: C29H25ClN2O15S3 MolecularWeight: 773.1612

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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)C4=CC=CC=N4)C5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O.O.[O-]Cl(=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)C4=CC=CC=N4)C5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O.O.[O-]Cl(=O)(=O)=O

InChI

InChI=1S/C29H22N2O10S3.ClHO4.H2O/c1-41-27-14-9-21(18-28(27)44(38,39)40)22-16-25(19-5-10-23(11-6-19)42(32,33)34)31(29-4-2-3-15-30-29)26(17-22)20-7-12-24(13-8-20)43(35,36)37;2-1(3,4)5;/h2-18H,1H3,(H2-,32,33,34,35,36,37,38,39,40);(H,2,3,4,5);1H2