Geometry & MOs

Info

ID:	299958
PubChem CID:	118043414
Reduced:	NSO3C18H22 (1)
Stoich.:	ABC3D18E22 (1)
Weight, g/mol:	330.152775
ΔH_f, kcal/mol:	-51.48
Dipole, Da:	5.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.967926
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1)OC)/C=C/C2=CC=[N+](C=C2)CCS)OC

DOS

IR

Vibrations