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

Systemtic Name: 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid perchlorate hydrate Openeye Name: 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid perchlorate hydrate CAS Name: 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)-4-pyridin-1-iumyl]benzenesulfonic acid perchlorate hydrate IUPAC Name: 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid perchlorate hydrate Traditional Name: 2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]besylic acid perchlorate hydrate Formula: C30H26ClNO15S3 MolecularWeight: 772.17314

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

InChI

InChI=1S/C30H23NO10S3.ClHO4.H2O/c1-41-29-16-11-22(19-30(29)44(38,39)40)23-17-27(20-7-12-25(13-8-20)42(32,33)34)31(24-5-3-2-4-6-24)28(18-23)21-9-14-26(15-10-21)43(35,36)37;2-1(3,4)5;/h2-19H,1H3,(H2-,32,33,34,35,36,37,38,39,40);(H,2,3,4,5);1H2