Geometry & MOs

Info

ID:	321149
PubChem CID:	126665040
Reduced:	SN2C8H19 (1)
Stoich.:	AB2C8D19 (1)
Weight, g/mol:	282.07653
ΔH_f, kcal/mol:	21.49
Dipole, Da:	1.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751722
Charge, e:	0

Chem-info

IUPAC name:

4-[1-(aminomethyl)piperidin-1-ium-1-yl]butane-1-thiol;bromide

Drug info:

PubChemData

Smile

C1CC[N+](C1)(CCCS)CN

DOS

IR

Vibrations