Geometry & MOs

Info

ID:	162069
PubChem CID:	57393511
Reduced:	SN2O2C21H39 (1)
Stoich.:	AB2C2D21E39 (1)
Weight, g/mol:	401.247404
ΔH_f, kcal/mol:	-66.77
Dipole, Da:	3.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750729
Charge, e:	1

Chem-info

IUPAC name:

trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium

Drug info:

PubChemData

Smile

CCCCCCCC(=O)C1=NC=C(O1)CCCCSCCC[N+](C)(C)C

DOS

IR

Vibrations