Geometry & MOs

Info

ID:

308270

PubChem CID:

125325239

Reduced:

ClN2O2H15C17 (1)

Stoich.:

AB2C2D15E17 (1)

Weight, g/mol:

456.347769

ΔHf, kcal/mol:

18.99

Dipole, Da:

7.32

IP(EA), eV:

 -8.61(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

methyl (1R,4aR,5R,8aS)-5-[2-[2-[[(1R,2R)-1,2-dimethylpiperidin-1-ium-1-yl]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1C(=C2C=C(C=CC2=O)OC)C(=NN1)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations