Geometry & MOs

Info

ID:	136192
PubChem CID:	51995118
Reduced:	NO2Cl3C18H21 (1)
Stoich.:	AB2C3D18E21 (1)
Weight, g/mol:	402.079437
ΔH_f, kcal/mol:	-50.9
Dipole, Da:	8.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.112816
Charge, e:	1

Chem-info

IUPAC name:

butyl-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]azanium

Drug info:

PubChemData

Smile

CC[NH2+]CC1=CC(=C(C(=C1)Cl)OCC2=CC(=C(C=C2)Cl)Cl)OCC

DOS

IR

Vibrations