Geometry & MOs

Info

ID:	139180
PubChem CID:	52486965
Reduced:	ClN3O5C21H24 (1)
Stoich.:	AB3C5D21E24 (1)
Weight, g/mol:	444.232088
ΔH_f, kcal/mol:	-173.09
Dipole, Da:	4.5
IP(EA), eV:	-8.98(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(benzylsulfamoyl)-4-methyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]benzamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1C(=O)OC)Cl)NC(=O)N(C[C@@H]2CCCO2)CC3=CN=CC=C3

DOS

IR

Vibrations