Geometry & MOs

Info

ID:

182306

PubChem CID:

76873976

Reduced:

SN4O4C12H17 (1)

Stoich.:

AB4C4D12E17 (1)

Weight, g/mol:

296.172265

ΔHf, kcal/mol:

-121.21

Dipole, Da:

8.99

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.798700

Charge, e:

 1

Chem-info

IUPAC name:

2-[(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)amino]-N-propylacetamide

Drug info:

PubChemData

Smile

CCC[N+]1=C(C(=NC2CS(=O)(=O)C=C2)C(=O)N(C1=O)C)N

DOS

IR

Vibrations