Geometry & MOs

Info

ID:	59953
PubChem CID:	26512244
Reduced:	N3O3C22H28 (1)
Stoich.:	A3B3C22D28 (1)
Weight, g/mol:	433.21322
ΔH_f, kcal/mol:	-5.32
Dipole, Da:	7.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.075085
Charge, e:	2

Chem-info

IUPAC name:

[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)C2=NOC(=N2)C[NH+](C)CC3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations