Geometry & MOs

Info

ID:

169020

PubChem CID:

75054985

Reduced:

ClN2O8C32H37 (1)

Stoich.:

AB2C8D32E37 (1)

Weight, g/mol:

404.18667

ΔHf, kcal/mol:

-280.19

Dipole, Da:

3.85

IP(EA), eV:

 -8.34(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate;chloride

Drug info:

PubChemData

Smile

COC1C(C=C2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.Cl

DOS

IR

Vibrations