sodium 1-[4-[1-oxidanyl-1,4-bis(oxidanylidene)-4-phenyl-butan-2-yl]sulfanylquinazolin-2-yl]heptadecane-1-sulfonate

Systemtic Name: sodium 1-[4-[1-oxidanyl-1,4-bis(oxidanylidene)-4-phenyl-butan-2-yl]sulfanylquinazolin-2-yl]heptadecane-1-sulfonate Openeye Name: sodium 1-[4-(1-carboxy-3-oxo-3-phenyl-propyl)sulfanylquinazolin-2-yl]heptadecane-1-sulfonate CAS Name: sodium 1-[4-[(1-hydroxy-1,4-dioxo-4-phenylbutan-2-yl)thio]-2-quinazolinyl]-1-heptadecanesulfonate IUPAC Name: sodium 1-[4-(1-hydroxy-1,4-dioxo-4-phenylbutan-2-yl)sulfanylquinazolin-2-yl]heptadecane-1-sulfonate Traditional Name: sodium 1-[4-[(1-carboxy-3-keto-3-phenyl-propyl)thio]quinazolin-2-yl]heptadecane-1-sulfonate Formula: C35H47N2NaO6S2 MolecularWeight: 678.87725

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC(C1=NC2=CC=CC=C2C(=N1)SC(CC(=O)C3=CC=CC=C3)C(=O)O)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCC(C1=NC2=CC=CC=C2C(=N1)SC(CC(=O)C3=CC=CC=C3)C(=O)O)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C35H48N2O6S2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-32(45(41,42)43)33-36-29-24-20-19-23-28(29)34(37-33)44-31(35(39)40)26-30(38)27-21-16-15-17-22-27;/h15-17,19-24,31-32H,2-14,18,25-26H2,1H3,(H,39,40)(H,41,42,43);/q;+1/p-1