Geometry & MOs

Info

ID:

14523

PubChem CID:

413599

Reduced:

N3O4C27H50 (1)

Stoich.:

A3B4C27D50 (1)

Weight, g/mol:

480.380132

ΔHf, kcal/mol:

-166.64

Dipole, Da:

5.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754352

Charge, e:

 1

Chem-info

IUPAC name:

2-[(6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)methyl]-9,10-dimethoxy-2,3,4,6,7,7a,8,9,10,11,11a,11b-dodecahydro-1H-benzo[a]quinolizin-5-ium-5-amine

Drug info:

PubChemData

Smile

COC1CC2CCNC(C2CC1OC)CC3CC[N+]4(CCC5CC(C(CC5C4C3)OC)OC)N

DOS

IR

Vibrations