Geometry & MOs

Info

ID:

136173

PubChem CID:

51991314

Reduced:

BrNO3C21H23 (1)

Stoich.:

ABC3D21E23 (1)

Weight, g/mol:

494.02892

ΔHf, kcal/mol:

-23.05

Dipole, Da:

4.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.129810

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1COC2=C(C=C(C=C2Br)C[NH2+]CC3=CC=CO3)OC

DOS

IR

Vibrations