Geometry & MOs

Info

ID:	321146
PubChem CID:	126665034
Reduced:	SN2C16H35 (1)
Stoich.:	AB2C16D35 (1)
Weight, g/mol:	309.236445
ΔH_f, kcal/mol:	-17.03
Dipole, Da:	3.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752504
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(11-aminoundecyl)pyridin-1-ium-1-yl]ethanethiol

Drug info:

PubChemData

Smile

C1CC[N+](C1)(CCCCCCCCCCN)CCS

DOS

IR

Vibrations