Geometry & MOs

Info

ID:	166961
PubChem CID:	74758569
Reduced:	SO2N5C22H25 (1)
Stoich.:	AB2C5D22E25 (1)
Weight, g/mol:	460.223631
ΔH_f, kcal/mol:	2.98
Dipole, Da:	5.51
IP(EA), eV:	-8.11(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]butanamide

Drug info:

PubChemData

Smile

C1CCC2=C3C(=NN(C3=O)C4=CC=CC=C4)N=C(N2CC1)SC5CCCCNC5=O

DOS

IR

Vibrations