Geometry & MOs

Info

ID:	174262
PubChem CID:	75746040
Reduced:	FO2N3C21H29 (1)
Stoich.:	AB2C3D21E29 (1)
Weight, g/mol:	415.259683
ΔH_f, kcal/mol:	-79.86
Dipole, Da:	3.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.117571
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NC(=CC=C1)CN2CC[NH+](C(C2)CCO)CC3=C(C=C(C=C3)OC)F

DOS

IR

Vibrations