Geometry & MOs

Info

ID:

412150

PubChem CID:

135085024

Reduced:

SN4O4C28H32 (1)

Stoich.:

AB4C4D28E32 (1)

Weight, g/mol:

998.3532

ΔHf, kcal/mol:

-85.65

Dipole, Da:

4.31

IP(EA), eV:

 -8.68(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(R)-[5-ethenyl-1-[[4-[[5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline;methane;dibromide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N[C@@H](C2CC3CCN2CC3C=C)C4=C5C=C(C=CC5=NC=C4)OC

DOS

IR

Vibrations