Geometry & MOs

Info

ID:	139715
PubChem CID:	52583996
Reduced:	ClSO2N4C22H26 (1)
Stoich.:	ABC2D4E22F26 (1)
Weight, g/mol:	436.263388
ΔH_f, kcal/mol:	2.49
Dipole, Da:	1.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.965307
Charge, e:	1

Chem-info

IUPAC name:

(3S)-1-(benzenesulfonyl)-N-[(2S)-3-methyl-2-(4-methylpiperidin-1-ium-1-yl)butyl]piperidine-3-carboxamide

Drug info:

PubChemData

Smile

CN1C=CN=C1SCC2=CC=C(O2)C(=O)NC[C@@H](C3=CC(=CC=C3)Cl)[NH+]4CCCC4

DOS

IR

Vibrations