calcium 4-hexadecan-4-yl-3,5-bis(oxidanylidene)-1,2-diphenyl-pyrazolidine-4-sulfonate

Systemtic Name: calcium 4-hexadecan-4-yl-3,5-bis(oxidanylidene)-1,2-diphenyl-pyrazolidine-4-sulfonate Openeye Name: calcium 3,5-dioxo-1,2-diphenyl-4-(1-propyltridecyl)pyrazolidine-4-sulfonate CAS Name: calcium 4-hexadecan-4-yl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinesulfonate IUPAC Name: calcium 4-hexadecan-4-yl-3,5-dioxo-1,2-diphenylpyrazolidine-4-sulfonate Traditional Name: calcium 3,5-diketo-1,2-diphenyl-4-(1-propyltridecyl)pyrazolidine-4-sulfonate Formula: C62H86CaN4O10S2 MolecularWeight: 1151.57504

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(CCC)C1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)[O-].CCCCCCCCCCCCC(CCC)C1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CCCCCCCCCCCCC(CCC)C1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)[O-].CCCCCCCCCCCCC(CCC)C1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/2C31H44N2O5S.Ca/c2*1-3-5-6-7-8-9-10-11-12-15-21-26(20-4-2)31(39(36,37)38)29(34)32(27-22-16-13-17-23-27)33(30(31)35)28-24-18-14-19-25-28;/h2*13-14,16-19,22-26H,3-12,15,20-21H2,1-2H3,(H,36,37,38);/q;;+2/p-2