Geometry & MOs

Info

ID:	42222
PubChem CID:	8149324
Reduced:	SN3O3C19H27 (1)
Stoich.:	AB3C3D19E27 (1)
Weight, g/mol:	378.185138
ΔH_f, kcal/mol:	-139.61
Dipole, Da:	6.29
IP(EA), eV:	-8.95(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)[C@@H](C)N3C[C@@H](C[C@@H](C3)C)C)C

DOS

IR

Vibrations