Geometry & MOs

Info

ID:

136174

PubChem CID:

51991382

Reduced:

BrNCl2O2C23H23 (1)

Stoich.:

ABC2D2E23F23 (1)

Weight, g/mol:

510.02384

ΔHf, kcal/mol:

-16.44

Dipole, Da:

4.33

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.232241

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C[NH2+]CC2=CC(=C(C(=C2)Br)OCC3=C(C=CC=C3Cl)Cl)OC

DOS

IR

Vibrations