Geometry & MOs

Info

ID:	321122
PubChem CID:	126664952
Reduced:	SN2C32H67 (1)
Stoich.:	AB2C32D67 (1)
Weight, g/mol:	511.502496
ΔH_f, kcal/mol:	-88.18
Dipole, Da:	1.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751068
Charge, e:	1

Chem-info

IUPAC name:

12-[1-[12-(methylamino)tetradecyl]piperidin-1-ium-1-yl]dodecane-1-thiol

Drug info:

PubChemData

Smile

CCN(C)CCCCCCCCCCCC[N+]1(CCCCC1)CCCCCCCCCCCCS

DOS

IR

Vibrations