Geometry & MOs

Info

ID:

146825

PubChem CID:

53755651

Reduced:

SCl2O4N6C33H44 (1)

Stoich.:

AB2C4D6E33F44 (1)

Weight, g/mol:

704.267831

ΔHf, kcal/mol:

-52.57

Dipole, Da:

10.25

IP(EA), eV:

 -8.37(-2.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-6-methyl-3-[[(2-octoxy-5-octylphenoxy)sulfinylamino]methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

Drug info:

PubChemData

Smile

CCCCCCCCCCCCOC1=CC=C(C=C1)OS(=O)NCC(C)(C)C2=NN=C3N2NC(=C3N=C4C=C(C(=O)C(=C4)Cl)Cl)C

DOS

IR

Vibrations