Geometry & MOs

Info

ID:	180614
PubChem CID:	76660673
Reduced:	FNO6C42H50 (1)
Stoich.:	ABC6D42E50 (1)
Weight, g/mol:	325.173845
ΔH_f, kcal/mol:	-292.34
Dipole, Da:	6.53
IP(EA), eV:	-8.71(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol

Drug info:

PubChemData

Smile

CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)CC5=CC=C(C=C5)CO

DOS

IR

Vibrations