Geometry & MOs

Info

ID:	174257
PubChem CID:	75745605
Reduced:	N3O3C23H40 (1)
Stoich.:	A3B3C23D40 (1)
Weight, g/mol:	400.260017
ΔH_f, kcal/mol:	-99.26
Dipole, Da:	2.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752935
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-4-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

C[NH+](CC(COC1=CC=CC=C1CNCCN2CCOCC2)O)C3CCCCC3

DOS

IR

Vibrations