Geometry & MOs

Info

ID:	166693
PubChem CID:	74723232
Reduced:	N2O5C21H25 (1)
Stoich.:	A2B5C21D25 (1)
Weight, g/mol:	381.172228
ΔH_f, kcal/mol:	-145.06
Dipole, Da:	5.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.776993
Charge, e:	2

Chem-info

IUPAC name:

6-acetyl-3-(2-hydroxyethyl)-5-methyl-1-(2-piperidin-1-ium-1-ylethyl)-4aH-thieno[2,3-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)NC(=O)CC2C(=O)OCC[NH+]2CC3=CC=CC=C3)OC

DOS

IR

Vibrations