Geometry & MOs

Info

ID:	305127
PubChem CID:	124766559
Reduced:	NO3C20H30 (1)
Stoich.:	AB3C20D30 (1)
Weight, g/mol:	332.222569
ΔH_f, kcal/mol:	-102.79
Dipole, Da:	2.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750823
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C(=O)OC[C@@H]2CCC[N@+]3([C@H]2CCCC3)C

DOS

IR

Vibrations