Geometry & MOs

Info

ID:	169666
PubChem CID:	75133743
Reduced:	O3N5C16H24 (1)
Stoich.:	A3B5C16D24 (1)
Weight, g/mol:	348.203565
ΔH_f, kcal/mol:	-98.58
Dipole, Da:	6.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.872012
Charge, e:	1

Chem-info

IUPAC name:

1,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxamide

Drug info:

PubChemData

Smile

CCC1CCCN(C1)C(=O)C[N+]2=CN=C3C2C(=O)N(C(=O)N3C)C

DOS

IR

Vibrations