Geometry & MOs

Info

ID:

180170

PubChem CID:

76588521

Reduced:

Cl2O3N7C40H45 (1)

Stoich.:

A2B3C7D40E45 (1)

Weight, g/mol:

999.104044

ΔHf, kcal/mol:

-34.75

Dipole, Da:

4.51

IP(EA), eV:

 -9.21(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-methoxy-4-[2-[6-[[4-(methylamino)-6-oxo-1,3,5-triazinan-2-yl]amino]-1-oxo-3-(trioxidanylsulfanyl)naphthalen-2-ylidene]hydrazinyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid

Drug info:

PubChemData

Smile

CCOC1=CC(=NC=C1C2=NC(C(N2C(=O)N3CCN(CC3)CC(=O)NC4=CN=CC=C4)(C)C5=CC=C(C=C5)Cl)(C)C6=CC=C(C=C6)Cl)C(C)(C)C

DOS

IR

Vibrations