Geometry & MOs

Info

ID:	164946
PubChem CID:	74476606
Reduced:	H5O5N8C10 (1)
Stoich.:	A5B5C8D10 (1)
Weight, g/mol:	471.333516
ΔH_f, kcal/mol:	129.7
Dipole, Da:	2.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782318
Charge, e:	1

Chem-info

IUPAC name:

1-[(6-ethoxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(4-methylphenyl)urea

Drug info:

PubChemData

Smile

C1=C(OC(=C1)[N+](=O)[O-])C=NNC2=NC3=NC(=O)N=C(C3N=N2)[O-]

DOS

IR

Vibrations