N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-3-nitro-naphthalene-1-carboxamide; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-3-nitro-naphthalene-1-carboxamide; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)-1-piperidyl]butyl]-N-methyl-3-nitro-naphthalene-1-carboxamide citrate CAS Name: N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)-1-piperidinyl]butyl]-N-methyl-3-nitro-1-naphthalenecarboxamide; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidino]butyl]-N-methyl-3-nitro-1-naphthamide citrate Formula: C40H41ClN3O11S-3 MolecularWeight: 807.28504

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(CCN1CCC(CC1)C2=CC=CC=C2S(=O)C)C3=CC=C(C=C3)Cl)C(=O)C4=CC(=CC5=CC=CC=C54)[N+](=O)[O-].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

CN(CC(CCN1CCC(CC1)C2=CC=CC=C2S(=O)C)C3=CC=C(C=C3)Cl)C(=O)C4=CC(=CC5=CC=CC=C54)[N+](=O)[O-].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/C34H36ClN3O4S.C6H8O7/c1-36(34(39)32-22-29(38(40)41)21-26-7-3-4-8-30(26)32)23-27(24-11-13-28(35)14-12-24)17-20-37-18-15-25(16-19-37)31-9-5-6-10-33(31)43(2)42;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-14,21-22,25,27H,15-20,23H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3