Geometry & MOs

Info

ID:	173408
PubChem CID:	75635943
Reduced:	NO5H22C25 (1)
Stoich.:	AB5C22D25 (1)
Weight, g/mol:	546.157598
ΔH_f, kcal/mol:	-76.33
Dipole, Da:	4.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768745
Charge, e:	1

Chem-info

IUPAC name:

1-[2-(3,4-dimethoxyphenyl)ethyl]-7-pyridin-1-ium-3-yl-5,5-bis(trifluoromethyl)-6,8a-dihydro-4aH-pyrimido[4,5-d]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CCOC1=CC=CC(=C1)C2C(=C(C(=O)N2CC3=CC=CC=C3)[O-])C(=O)C4=CC=C(O4)C

DOS

IR

Vibrations