Geometry & MOs

Info

ID:	138737
PubChem CID:	52418183
Reduced:	O3N4C23H26 (1)
Stoich.:	A3B4C23D26 (1)
Weight, g/mol:	412.307636
ΔH_f, kcal/mol:	-68.76
Dipole, Da:	4.36
IP(EA), eV:	-8.56(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[4-(4-benzylpiperazin-1-ium-1-yl)butyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

Drug info:

PubChemData

Smile

CC1=C(C(=O)N=C(N1)C2=CC=NC=C2)CC(=O)NCCC3=CC=C(C=C3)OC(C)C

DOS

IR

Vibrations