Geometry & MOs

Info

ID:

180901

PubChem CID:

76701618

Reduced:

S2N8O9H42C46 (1)

Stoich.:

A2B8C9D42E46 (1)

Weight, g/mol:

881.251283

ΔHf, kcal/mol:

-21.08

Dipole, Da:

8.42

IP(EA), eV:

 -8.2(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-methoxy-2-[[4-[[4-[2-[6-(4-methoxyanilino)-1-oxonaphthalen-2-ylidene]hydrazinyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]benzenesulfonic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1N=NC2=CC3=C(C=C2)C(=CC=C3)OCC[CH])OCCCS(=O)(=O)O)N=NC4=C(C=C(C=C4)NN=C5C=CC6=C(C5=O)C=CC(=C6)NC7=CC(=C(C=C7)N)S(=O)(=O)O)C

DOS

IR

Vibrations