Geometry & MOs

Info

ID:

381144

PubChem CID:

134971795

Reduced:

SN2O5C35H37 (1)

Stoich.:

AB2C5D35E37 (1)

Weight, g/mol:

597.242318

ΔHf, kcal/mol:

-93.07

Dipole, Da:

2.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.214822

Charge, e:

 1

Chem-info

IUPAC name:

[(R)-[5-ethenyl-1-[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)O[C@H](C2CC3CC[N+]2(CC3C=C)CC4=C(C(=CC(=C4)C)C=O)O)C5=CC=NC6=CC=CC=C56

DOS

IR

Vibrations