Geometry & MOs

Info

ID:	141041
PubChem CID:	52808130
Reduced:	N3O3H25C28 (1)
Stoich.:	A3B3C25D28 (1)
Weight, g/mol:	408.276336
ΔH_f, kcal/mol:	-48.39
Dipole, Da:	7.49
IP(EA), eV:	-8.79(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-(dimethylamino)phenyl]-[(3S)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC(=O)CCNC(=O)C2=CC3=CC=CC=C3C=C2)C(=O)NC4=CC=CC=C4

DOS

IR

Vibrations