N-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-N-[4-(2-methylpropyl)phenyl]propanamide; 4-methylbenzenesulfonate

Systemtic Name: N-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-N-[4-(2-methylpropyl)phenyl]propanamide; 4-methylbenzenesulfonate Openeye Name: N-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-N-(4-isobutylphenyl)propanamide; 4-methylbenzenesulfonate CAS Name: N-[(2S)-1,1-dimethyl-2-piperidin-1-iumyl]-N-[4-(2-methylpropyl)phenyl]propanamide; 4-methylbenzenesulfonate IUPAC Name: N-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-N-[4-(2-methylpropyl)phenyl]propanamide; 4-methylbenzenesulfonate Traditional Name: N-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-N-(4-isobutylphenyl)propionamide tosylate Formula: C27H40N2O4S MolecularWeight: 488.6825

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N(C1CCCC[N+]1(C)C)C2=CC=C(C=C2)CC(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCC(=O)N([C@@H]1CCCC[N+]1(C)C)C2=CC=C(C=C2)CC(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H33N2O.C7H8O3S/c1-6-20(23)21(19-9-7-8-14-22(19,4)5)18-12-10-17(11-13-18)15-16(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h10-13,16,19H,6-9,14-15H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t19-;/m0./s1