Geometry & MOs

Info

ID:	7323
PubChem CID:	72160
Reduced:	NS2C19H24 (1)
Stoich.:	AB2C19D24 (1)
Weight, g/mol:	330.135017
ΔH_f, kcal/mol:	71.22
Dipole, Da:	6.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.931753
Charge, e:	1

Chem-info

IUPAC name:

(5R,9aR)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium

Drug info:

PubChemData

Smile

C[N@+]12CCCC[C@@H]1CCC(=C(C3=CC=CS3)C4=CC=CS4)C2

DOS

IR

Vibrations