Geometry & MOs

Info

ID:

165419

PubChem CID:

74547906

Reduced:

N2O2C20H29 (1)

Stoich.:

A2B2C20D29 (1)

Weight, g/mol:

331.202168

ΔHf, kcal/mol:

-48.11

Dipole, Da:

2.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.761485

Charge, e:

 1

Chem-info

IUPAC name:

2-(3,4-dimethoxyphenyl)-5-ethyl-7-methyl-1-aza-3-azoniatricyclo[3.3.1.13,7]decan-6-one

Drug info:

PubChemData

Smile

CCC12C[NH+]3CC(C1=O)(CN(C2)C3C4=CC=C(C=C4)OC(C)C)C

DOS

IR

Vibrations