Geometry & MOs

Info

ID:

224113

PubChem CID:

85338348

Reduced:

InN5O8C24H33 (1)

Stoich.:

AB5C8D24E33 (1)

Weight, g/mol:

633.138241

ΔHf, kcal/mol:

-172.69

Dipole, Da:

11.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.991361

Charge, e:

 0

Chem-info

IUPAC name:

disodium;2-amino-3-[[4-[4-[(2,4-diamino-5-sulfonatophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate

Drug info:

PubChemData

Smile

C1CN(CCN(CCN(CCN1CCN2C(=O)C3=CC=CC=C3C2=O)CC(=O)O)CC(=O)O)CC(=O)O.[In]

DOS

IR

Vibrations