Geometry & MOs

Info

ID:	41964
PubChem CID:	8147951
Reduced:	OSN3H21C22 (1)
Stoich.:	ABC3D21E22 (1)
Weight, g/mol:	348.198383
ΔH_f, kcal/mol:	26.86
Dipole, Da:	4.64
IP(EA), eV:	-8.75(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

5,6-dimethyl-2-[[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C)/C=C(\C#N)/C2=NC3=C(C4=C(S3)CCCC4)C(=O)N2)C

DOS

IR

Vibrations