Geometry & MOs

Info

ID:	41272
PubChem CID:	8145579
Reduced:	OSN3C24H31 (1)
Stoich.:	ABC3D24E31 (1)
Weight, g/mol:	402.228048
ΔH_f, kcal/mol:	-19.88
Dipole, Da:	3.17
IP(EA), eV:	-8.5(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2,3-dimethoxyphenyl)methyl-[(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methylazanium

Drug info:

PubChemData

Smile

CC[C@@H](C)C1=CC=C(C=C1)[C@H](C(C)C)NCC2=NC3=C(C4=C(S3)CCC4)C(=O)N2

DOS

IR

Vibrations