Geometry & MOs

Info

ID:	134061
PubChem CID:	51635676
Reduced:	N5C23H30 (1)
Stoich.:	A5B23C30 (1)
Weight, g/mol:	429.275333
ΔH_f, kcal/mol:	122.85
Dipole, Da:	2.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752312
Charge, e:	1

Chem-info

IUPAC name:

2-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-ium-1-yl]methyl]phenoxy]ethanol

Drug info:

PubChemData

Smile

C[NH+](CCC1=CC=CC=C1)[C@@H]2CCCN(C2)CC3=CC=CN3C4=NC=CC=N4

DOS

IR

Vibrations