Geometry & MOs

Info

ID:	321176
PubChem CID:	126665103
Reduced:	SN2C19H35 (1)
Stoich.:	AB2C19D35 (1)
Weight, g/mol:	324.12348
ΔH_f, kcal/mol:	-24.1
Dipole, Da:	3.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.977832
Charge, e:	0

Chem-info

IUPAC name:

2-[1-(6-aminohexyl)piperidin-1-ium-1-yl]ethanethiol;bromide

Drug info:

PubChemData

Smile

C1=C[N+](=CC=C1CCCCCCCCCCCCN)CCS

DOS

IR

Vibrations