Geometry & MOs

Info

ID:

1269

PubChem CID:

4072

Reduced:

NaS2N3O6C26H32 (1)

Stoich.:

AB2C3D6E26F32 (1)

Weight, g/mol:

569.163022

ΔHf, kcal/mol:

-239.57

Dipole, Da:

16.69

IP(EA), eV:

 -8.24(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

sodium;3-[2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

Drug info:

PubChemData

Smile

CCCCN1C(=O)C(=CC=CC=C2N(C3=CC=CC=C3O2)CCCS(=O)(=O)[O-])C(=O)N(C1=S)CCCC.[Na+]

DOS

IR

Vibrations