Geometry & MOs

Info

ID:	42209
PubChem CID:	8149308
Reduced:	OS2N3C16H20 (1)
Stoich.:	AB2C3D16E20 (1)
Weight, g/mol:	394.180053
ΔH_f, kcal/mol:	24.59
Dipole, Da:	5.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754736
Charge, e:	1

Chem-info

IUPAC name:

2-methoxyethyl 2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCCC[NH2+][C@H](C)C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1

DOS

IR

Vibrations