Geometry & MOs

Info

ID:

311413

PubChem CID:

126591977

Reduced:

ClO2N4C23H29 (1)

Stoich.:

AB2C4D23E29 (1)

Weight, g/mol:

856.391303

ΔHf, kcal/mol:

-50.51

Dipole, Da:

3.02

IP(EA), eV:

 -8.64(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate

Drug info:

PubChemData

Smile

CC(C1=CNC2=NC=C(C(=C12)Cl)OC)C(=O)N3C4CCCC(C4)(CC3CCC#N)C

DOS

IR

Vibrations