Geometry & MOs

Info

ID:

321168

PubChem CID:

126665085

Reduced:

SN2C15H27 (1)

Stoich.:

AB2C15D27 (1)

Weight, g/mol:

225.142545

ΔHf, kcal/mol:

-4.06

Dipole, Da:

2.95

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.978699

Charge, e:

 1

Chem-info

IUPAC name:

2-[4-(5-aminopentyl)pyridin-1-ium-1-yl]ethanethiol

Drug info:

PubChemData

Smile

C1=C[N+](=CC=C1CCCCCCCCN)CCS

DOS

IR

Vibrations