Geometry & MOs

Info

ID:

442271

PubChem CID:

135250917

Reduced:

N2S2O9C41H46 (1)

Stoich.:

A2B2C9D41E46 (1)

Weight, g/mol:

754.134099

ΔHf, kcal/mol:

-302.74

Dipole, Da:

5.05

IP(EA), eV:

 -8.19(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[4-(4-chloro-2,6-dimethylanilino)-2-methoxyphenyl]-[4-(4-chloro-2,6-dimethylanilino)-2-methylphenyl]methyl]benzene-1,3-disulfonic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1C)C)NC2=CC(=C(C=C2)C(C3=C(C=C(C=C3)NC4=C(C(=C(C=C4C)C)OC)C)OC)C5=C(C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)OC)C

DOS

IR

Vibrations