Geometry & MOs

Info

ID:	42235
PubChem CID:	8149337
Reduced:	OSN3C22H28 (1)
Stoich.:	ABC3D22E28 (1)
Weight, g/mol:	382.195309
ΔH_f, kcal/mol:	-3.55
Dipole, Da:	7.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.834420
Charge, e:	1

Chem-info

IUPAC name:

2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](C[NH+](C1)CC2=NC3=C(C(=C(S3)C)C4=CC=C(C=C4)C)C(=O)N2)C

DOS

IR

Vibrations