Geometry & MOs

Info

ID:	137610
PubChem CID:	52234103
Reduced:	ClO2N4C12H13 (1)
Stoich.:	AB2C4D12E13 (1)
Weight, g/mol:	330.218152
ΔH_f, kcal/mol:	-8.58
Dipole, Da:	6.02
IP(EA), eV:	-9.92(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(hydroxymethyl)piperidin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

COCCCNC(=O)C1=NC2=C(C=CC(=C2)Cl)N=N1

DOS

IR

Vibrations