Geometry & MOs

Info

ID:

321117

PubChem CID:

126664927

Reduced:

SN3C9H18 (1)

Stoich.:

AB3C9D18 (1)

Weight, g/mol:

388.15478

ΔHf, kcal/mol:

26.81

Dipole, Da:

3.49

IP(EA), eV:

0.0(0.0)

Spin(Sz, S2):

0.500000, 0.770920

Charge, e:

0

Chem-info

IUPAC name:

12-[4-(aminomethyl)pyridin-1-ium-1-yl]dodecane-1-thiol;bromide

Drug info:

PubChemData

Smile

C1=C[N+](=CN1CCS)CCCCN

DOS

IR

Vibrations