Geometry & MOs

Info

ID:	175290
PubChem CID:	75879972
Reduced:	ClSN3O3C22H28 (1)
Stoich.:	ABC3D3E22F28 (1)
Weight, g/mol:	447.276001
ΔH_f, kcal/mol:	-93.04
Dipole, Da:	1.78
IP(EA), eV:	-8.69(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[[4-[(3-methylpiperidin-1-ium-1-yl)methyl]phenyl]methyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

Drug info:

PubChemData

Smile

CC1CCCN(C1)CC2=CC=C(C=C2)CNC(=O)C3=C(C=CC(=C3)S(=O)(=O)NC)Cl

DOS

IR

Vibrations