Geometry & MOs

Info

ID:

10675

PubChem CID:

106554

Reduced:

S4N5O17H27C34 (1)

Stoich.:

A4B5C17D27E34 (1)

Weight, g/mol:

905.028479

ΔHf, kcal/mol:

-494.27

Dipole, Da:

7.09

IP(EA), eV:

 -9.07(-2.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-6-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O

DOS

IR

Vibrations