Geometry & MOs

Info

ID:

166536

PubChem CID:

74704647

Reduced:

O3N6C29H43 (1)

Stoich.:

A3B6C29D43 (1)

Weight, g/mol:

453.297799

ΔHf, kcal/mol:

-58.94

Dipole, Da:

5.48

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.811703

Charge, e:

 1

Chem-info

IUPAC name:

3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-6,8-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

COC1CCC2CC(C(=O)NC2C1)C(C3=NN=NN3CC4CCCO4)[NH+]5CCC(CC5)CC6=CC=CC=C6

DOS

IR

Vibrations