Geometry & MOs

Info

ID:	321125
PubChem CID:	126664962
Reduced:	SN2C25H55 (1)
Stoich.:	AB2C25D55 (1)
Weight, g/mol:	415.408596
ΔH_f, kcal/mol:	-65.24
Dipole, Da:	2.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750796
Charge, e:	1

Chem-info

IUPAC name:

butyl-hexyl-[4-(methylamino)hexyl]-(8-sulfanyloctyl)azanium

Drug info:

PubChemData

Smile

CCCCCC[N+](CCCC)(CCCCCCCCS)CCCCNCCC

DOS

IR

Vibrations