Geometry & MOs

Info

ID:	305067
PubChem CID:	124766487
Reduced:	NO4C19H26 (1)
Stoich.:	AB4C19D26 (1)
Weight, g/mol:	332.186183
ΔH_f, kcal/mol:	-116.94
Dipole, Da:	2.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750851
Charge, e:	1

Chem-info

IUPAC name:

[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate

Drug info:

PubChemData

Smile

C[N@+]12CCCC[C@@H]1[C@H](CCC2)COC(=O)C3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations