Geometry & MOs

Info

ID:	325571
PubChem CID:	126684016
Reduced:	SO3N5C39H65 (1)
Stoich.:	AB3C5D39E65 (1)
Weight, g/mol:	424.229683
ΔH_f, kcal/mol:	-144.85
Dipole, Da:	8.66
IP(EA), eV:	-8.38(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[hydroxy-(5-methyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]quinolin-6-yl]piperidine-1-carbothioamide

Drug info:

PubChemData

Smile

CCCCC(CC)CN(CC(CC)CCCC)C1=NC(=C(S1)/C=C\2/C(=C(C(N(C2=O)N(C)C(=O)C(C)(C)C)O)C#N)CCC)C(C)(C)C

DOS

IR

Vibrations