Geometry & MOs

Info

ID:	321114
PubChem CID:	126664920
Reduced:	SN2C18H39 (1)
Stoich.:	AB2C18D39 (1)
Weight, g/mol:	290.04523
ΔH_f, kcal/mol:	-27.73
Dipole, Da:	3.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752455
Charge, e:	0

Chem-info

IUPAC name:

5-[4-(aminomethyl)pyridin-1-ium-1-yl]pentane-1-thiol;bromide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations