Geometry & MOs

Info

ID:

411989

PubChem CID:

135084852

Reduced:

CaON3C45H59 (1)

Stoich.:

ABC3D45E59 (1)

Weight, g/mol:

776.502927

ΔHf, kcal/mol:

-69.32

Dipole, Da:

2.8

IP(EA), eV:

 -8.05(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

4-[(S)-[5-ethyl-1-[[3-[[5-ethyl-2-[(S)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline

Drug info:

PubChemData

Smile

CC(C)C1=C(C(=CC=C1)C(C)C)[N-]/C(=C\C(=NC2=C(C=CC=C2C(C)C)C(C)C)C)/C.C1CCOC1.C1=CC=C(C=C1)[N-]C2=CC=CC=C2.[Ca+2]

DOS

IR

Vibrations