Geometry & MOs

Info

ID:	138703
PubChem CID:	52413096
Reduced:	N2S2O3C17H20 (1)
Stoich.:	A2B2C3D17E20 (1)
Weight, g/mol:	419.221379
ΔH_f, kcal/mol:	-50.31
Dipole, Da:	2.03
IP(EA), eV:	-9.44(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-N-(3-methoxypropyl)piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NCC1(CC1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=CS3

DOS

IR

Vibrations