Geometry & MOs

Info

ID:	83843
PubChem CID:	49861691
Reduced:	ClN3O3C27H54 (1)
Stoich.:	AB3C3D27E54 (1)
Weight, g/mol:	546.287025
ΔH_f, kcal/mol:	-207.6
Dipole, Da:	1.99
IP(EA), eV:	-8.31(1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butyl-N-[3-[4-(8-nitro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)cyclohexyl]oxypropyl]butan-1-amine;trihydrochloride

Drug info:

PubChemData

Smile

CCCCN(CCCC)CCCOC1C(CC(CC1OC)C2CN3CCCC(C3N2)C)OC.Cl

DOS

IR

Vibrations