Geometry & MOs

Info

ID:	321153
PubChem CID:	126665056
Reduced:	SN2C19H41 (1)
Stoich.:	AB2C19D41 (1)
Weight, g/mol:	310.10783
ΔH_f, kcal/mol:	-34.4
Dipole, Da:	5.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757024
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC[N+](CC1)(CCCCCCCCCCCCN)CCS

DOS

IR

Vibrations