Geometry & MOs

Info

ID:	42740
PubChem CID:	8149937
Reduced:	OS2N3C18H21 (1)
Stoich.:	AB2C3D18E21 (1)
Weight, g/mol:	348.210959
ΔH_f, kcal/mol:	5.01
Dipole, Da:	4.54
IP(EA), eV:	-8.61(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1CCN(CC1)[C@@H](C)C2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

DOS

IR

Vibrations