Geometry & MOs

Info

ID:

184240

PubChem CID:

77132409

Reduced:

ClSO4N5C24H26 (1)

Stoich.:

ABC4D5E24F26 (1)

Weight, g/mol:

479.162725

ΔHf, kcal/mol:

-61.67

Dipole, Da:

4.18

IP(EA), eV:

 -9.18(-2.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1-(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)N2C(=O)C(=CC3=C(C=CC(=C3)[N+](=O)[O-])N4CC[NH2+]CC4)C(=O)NC2=S)C.[Cl-]

DOS

IR

Vibrations