Geometry & MOs

Info

ID:	174830
PubChem CID:	75820307
Reduced:	ClNS2C13H15 (1)
Stoich.:	ABC2D13E15 (1)
Weight, g/mol:	345.254203
ΔH_f, kcal/mol:	68.3
Dipole, Da:	6.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.014686
Charge, e:	1

Chem-info

IUPAC name:

1-(3,5-dimethylpiperidin-1-yl)-2-[2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CC([NH+](C1)CC2=CC=C(S2)Cl)C3=CSC=C3

DOS

IR

Vibrations