Geometry & MOs

Info

ID:	173816
PubChem CID:	75686669
Reduced:	OSN4C24H29 (1)
Stoich.:	ABC4D24E29 (1)
Weight, g/mol:	444.243322
ΔH_f, kcal/mol:	67.46
Dipole, Da:	5.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.042653
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CN(C)C(=O)C(C1=CC=CC=C1)N2CC[NH+](CC2)CC3=CSC(=N3)C4=CC=CC=C4

DOS

IR

Vibrations