2-methoxy-5-[1-(phenylmethyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonate trihydrate

Systemtic Name: 2-methoxy-5-[1-(phenylmethyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonate trihydrate Openeye Name: 5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxy-benzenesulfonate trihydrate CAS Name: 2-methoxy-5-[1-(phenylmethyl)-2,6-bis(4-sulfophenyl)-4-pyridin-1-iumyl]benzenesulfonate trihydrate IUPAC Name: 5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate trihydrate Traditional Name: 5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxy-besylate trihydrate Formula: C31H31NO13S3 MolecularWeight: 721.77174

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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)CC4=CC=CC=C4)C5=CC=C(C=C5)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)CC4=CC=CC=C4)C5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)[O-].O.O.O

InChI

InChI=1S/C31H25NO10S3.3H2O/c1-42-30-16-11-24(19-31(30)45(39,40)41)25-17-28(22-7-12-26(13-8-22)43(33,34)35)32(20-21-5-3-2-4-6-21)29(18-25)23-9-14-27(15-10-23)44(36,37)38;;;/h2-19H,20H2,1H3,(H2-,33,34,35,36,37,38,39,40,41);3*1H2