4-butyl-3-cyano-N,2-dimethyl-6-(2-methylsulfinylphenyl)-5-piperidin-1-yl-naphthalene-1-carboxamide; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: 4-butyl-3-cyano-N,2-dimethyl-6-(2-methylsulfinylphenyl)-5-piperidin-1-yl-naphthalene-1-carboxamide; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: 4-butyl-3-cyano-N,2-dimethyl-6-(2-methylsulfinylphenyl)-5-(1-piperidyl)naphthalene-1-carboxamide citrate CAS Name: 4-butyl-3-cyano-N,2-dimethyl-6-(2-methylsulfinylphenyl)-5-(1-piperidinyl)-1-naphthalenecarboxamide; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: 4-butyl-3-cyano-N,2-dimethyl-6-(2-methylsulfinylphenyl)-5-piperidin-1-ylnaphthalene-1-carboxamide; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: 4-butyl-3-cyano-N,2-dimethyl-6-(2-methylsulfinylphenyl)-5-piperidino-1-naphthamide citrate Formula: C36H40N3O9S-3 MolecularWeight: 690.7825

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=C(C2=C1C(=C(C=C2)C3=CC=CC=C3S(=O)C)N4CCCCC4)C(=O)NC)C)C#N.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

CCCCC1=C(C(=C(C2=C1C(=C(C=C2)C3=CC=CC=C3S(=O)C)N4CCCCC4)C(=O)NC)C)C#N.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/C30H35N3O2S.C6H8O7/c1-5-6-12-22-25(19-31)20(2)27(30(34)32-3)24-16-15-23(21-13-8-9-14-26(21)36(4)35)29(28(22)24)33-17-10-7-11-18-33;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,13-16H,5-7,10-12,17-18H2,1-4H3,(H,32,34);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3