Geometry & MOs

Info

ID:

222148

PubChem CID:

85294732

Reduced:

N2O24C47H72 (1)

Stoich.:

A2B24C47D72 (1)

Weight, g/mol:

996.479511

ΔHf, kcal/mol:

-1138.3

Dipole, Da:

5.33

IP(EA), eV:

 -9.72(0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

1-O-[3-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 2,2-difluorobutanedioate

Drug info:

PubChemData

Smile

CCCCCCCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)CC

DOS

IR

Vibrations