5-[1-butyl-2,6-bis(4-carboxyphenyl)pyridin-1-ium-4-yl]-2-methoxy-benzenesulfonate hydrate

Systemtic Name: 5-[1-butyl-2,6-bis(4-carboxyphenyl)pyridin-1-ium-4-yl]-2-methoxy-benzenesulfonate hydrate Openeye Name: 5-[1-butyl-2,6-bis(4-carboxyphenyl)pyridin-1-ium-4-yl]-2-methoxy-benzenesulfonate hydrate CAS Name: 5-[1-butyl-2,6-bis(4-carboxyphenyl)-4-pyridin-1-iumyl]-2-methoxybenzenesulfonate hydrate IUPAC Name: 5-[1-butyl-2,6-bis(4-carboxyphenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate hydrate Traditional Name: 5-[1-butyl-2,6-bis(4-carboxyphenyl)pyridin-1-ium-4-yl]-2-methoxy-besylate hydrate Formula: C30H29NO9S MolecularWeight: 579.61756

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(C=C(C=C1C2=CC=C(C=C2)C(=O)O)C3=CC(=C(C=C3)OC)S(=O)(=O)[O-])C4=CC=C(C=C4)C(=O)O.O

Isomeric SMILES

CCCC[N+]1=C(C=C(C=C1C2=CC=C(C=C2)C(=O)O)C3=CC(=C(C=C3)OC)S(=O)(=O)[O-])C4=CC=C(C=C4)C(=O)O.O

InChI

InChI=1S/C30H27NO8S.H2O/c1-3-4-15-31-25(19-5-9-21(10-6-19)29(32)33)16-24(17-26(31)20-7-11-22(12-8-20)30(34)35)23-13-14-27(39-2)28(18-23)40(36,37)38;/h5-14,16-18H,3-4,15H2,1-2H3,(H2-,32,33,34,35,36,37,38);1H2