sodium 1-(4-oxidanylidene-1H-quinazolin-2-yl)heptadecane-1-sulfonate

Systemtic Name: sodium 1-(4-oxidanylidene-1H-quinazolin-2-yl)heptadecane-1-sulfonate Openeye Name: sodium 1-(4-oxo-1H-quinazolin-2-yl)heptadecane-1-sulfonate CAS Name: sodium 1-(4-oxo-1H-quinazolin-2-yl)-1-heptadecanesulfonate IUPAC Name: sodium 1-(4-oxo-1H-quinazolin-2-yl)heptadecane-1-sulfonate Traditional Name: sodium 1-(4-keto-1H-quinazolin-2-yl)heptadecane-1-sulfonate Formula: C25H39N2NaO4S MolecularWeight: 486.64293

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC(C1=NC(=O)C2=CC=CC=C2N1)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCC(C1=NC(=O)C2=CC=CC=C2N1)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C25H40N2O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23(32(29,30)31)24-26-22-19-17-16-18-21(22)25(28)27-24;/h16-19,23H,2-15,20H2,1H3,(H,26,27,28)(H,29,30,31);/q;+1/p-1