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

Systemtic Name: 5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxy-benzenesulfonic acid Openeye Name: 5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxy-benzenesulfonic acid CAS Name: 5-[1-butyl-2,6-bis(4-sulfophenyl)-4-pyridin-1-iumyl]-2-methoxybenzenesulfonic acid IUPAC Name: 5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid Traditional Name: 5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxy-besylic acid Formula: C28H28NO10S3+ MolecularWeight: 634.71762

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H27NO10S3/c1-3-4-15-29-25(19-5-10-23(11-6-19)40(30,31)32)16-22(21-9-14-27(39-2)28(18-21)42(36,37)38)17-26(29)20-7-12-24(13-8-20)41(33,34)35/h5-14,16-18H,3-4,15H2,1-2H3,(H2-,30,31,32,33,34,35,36,37,38)/p+1