Geometry & MOs

Info

ID:	42756
PubChem CID:	8149961
Reduced:	OSN5C22H29 (1)
Stoich.:	ABC5D22E29 (1)
Weight, g/mol:	413.224932
ΔH_f, kcal/mol:	-3.91
Dipole, Da:	2.17
IP(EA), eV:	-8.69(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H](C)CC1=C(SC2=C1C(=O)NC(=N2)CN3CCN(CC3)C4=CC=CC=N4)C

DOS

IR

Vibrations