(2R)-2-(4-nitrophenyl)sulfanyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide

Systemtic Name: (2R)-2-(4-nitrophenyl)sulfanyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide Openeye Name: (2R)-2-(4-nitrophenyl)sulfanyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide CAS Name: (2R)-2-[(4-nitrophenyl)thio]-N-[[4-(1-piperidin-1-iumylmethyl)phenyl]methyl]propanamide IUPAC Name: (2R)-2-(4-nitrophenyl)sulfanyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide Traditional Name: (2R)-2-[(4-nitrophenyl)thio]-N-[4-(piperidin-1-ium-1-ylmethyl)benzyl]propionamide Formula: C22H28N3O3S+ MolecularWeight: 414.54102

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC=C(C=C1)C[NH+]2CCCCC2)SC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NCC1=CC=C(C=C1)C[NH+]2CCCCC2)SC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H27N3O3S/c1-17(29-21-11-9-20(10-12-21)25(27)28)22(26)23-15-18-5-7-19(8-6-18)16-24-13-3-2-4-14-24/h5-12,17H,2-4,13-16H2,1H3,(H,23,26)/p+1/t17-/m1/s1