Geometry & MOs

Info

ID:	321123
PubChem CID:	126664954
Reduced:	SN2C32H67 (1)
Stoich.:	AB2C32D67 (1)
Weight, g/mol:	279.04048
ΔH_f, kcal/mol:	-94.84
Dipole, Da:	3.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751054
Charge, e:	0

Chem-info

IUPAC name:

5-[3-(aminomethyl)imidazol-3-ium-1-yl]pentane-1-thiol;bromide

Drug info:

PubChemData

Smile

CCC(CCCCCCCCCCC[N+]1(CCCCC1)CCCCCCCCCCCCS)NC

DOS

IR

Vibrations