Geometry & MOs

Info

ID:	165871
PubChem CID:	74608311
Reduced:	O3N4C24H37 (1)
Stoich.:	A3B4C24D37 (1)
Weight, g/mol:	452.327703
ΔH_f, kcal/mol:	-122.03
Dipole, Da:	5.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.171182
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[(4-phenylmethoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-1-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

CC1CCCC(C12C(=O)N(C(=O)N2)CN3CC[NH+](CC3)CC4=C(C=CC(=C4)C)OC)C

DOS

IR

Vibrations