Geometry & MOs

Info

ID:	321101
PubChem CID:	126664890
Reduced:	SN2C25H47 (1)
Stoich.:	AB2C25D47 (1)
Weight, g/mol:	352.15478
ΔH_f, kcal/mol:	-45.56
Dipole, Da:	1.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.976286
Charge, e:	0

Chem-info

IUPAC name:

9-[1-(aminomethyl)piperidin-1-ium-1-yl]nonane-1-thiol;bromide

Drug info:

PubChemData

Smile

CCN(C)CCCCCCC1=CC=[N+](C=C1)CCCCCCCCCCCS

DOS

IR

Vibrations