Geometry & MOs

Info

ID:	321103
PubChem CID:	126664892
Reduced:	SN2C15H33 (1)
Stoich.:	AB2C15D33 (1)
Weight, g/mol:	321.08743
ΔH_f, kcal/mol:	-12.26
Dipole, Da:	2.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754661
Charge, e:	0

Chem-info

IUPAC name:

8-[3-(aminomethyl)imidazol-3-ium-1-yl]octane-1-thiol;bromide

Drug info:

PubChemData

Smile

C1CC[N+](CC1)(CCCCCCCCCS)CN

DOS

IR

Vibrations