Geometry & MOs

Info

ID:	79575
PubChem CID:	49829565
Reduced:	O2N3C28H35 (1)
Stoich.:	A2B3C28D35 (1)
Weight, g/mol:	426.142228
ΔH_f, kcal/mol:	-48.93
Dipole, Da:	4.18
IP(EA), eV:	-8.25(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)ethanone

Drug info:

PubChemData

Smile

CC(C)CC(=O)N1C(C2C(=NC3=CC=CC=C31)CC(CC2=O)(C)C)C4=CC=C(C=C4)N(C)C

DOS

IR

Vibrations