Geometry & MOs

Info

ID:	305037
PubChem CID:	124766451
Reduced:	NO4C20H30 (1)
Stoich.:	AB4C20D30 (1)
Weight, g/mol:	348.217483
ΔH_f, kcal/mol:	-122.19
Dipole, Da:	18.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.076416
Charge, e:	1

Chem-info

IUPAC name:

[(1R,5S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 3,4-dimethoxybenzoate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations