Geometry & MOs

Info

ID:	82931
PubChem CID:	49856836
Reduced:	N2O2C13H20 (1)
Stoich.:	A2B2C13D20 (1)
Weight, g/mol:	360.163827
ΔH_f, kcal/mol:	-81.43
Dipole, Da:	4.52
IP(EA), eV:	-9.04(0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S)-3-amino-4-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-4-oxobutyl]-dimethylsulfanium;chloride

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)OCC(C)NC(=O)CN

DOS

IR

Vibrations