Geometry & MOs

Info

ID:	182308
PubChem CID:	76873978
Reduced:	O2N5C14H26 (1)
Stoich.:	A2B5C14D26 (1)
Weight, g/mol:	279.182101
ΔH_f, kcal/mol:	-71.81
Dipole, Da:	3.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.850981
Charge, e:	1

Chem-info

IUPAC name:

6-amino-1-butyl-5-(1-cyclopropylethylimino)-3-methylpyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations