Geometry & MOs

Info

ID:

127503

PubChem CID:

51004442

Reduced:

BrO5H13C17 (2)

Stoich.:

AB5C13D17 (2)

Weight, g/mol:

509.17908

ΔHf, kcal/mol:

-237.91

Dipole, Da:

2.56

IP(EA), eV:

 -9.57(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,5R)-8-methyl-8-(2-methylpropyl)-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate;iodide

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]2[C@H]3[C@@H](OC=C4[C@]3([C@H](O1)C5=C2C(=O)[C@@H]6[C@H]([C@H]5OC(=O)C7=CC=C(C=C7)Br)O6)C(=O)[C@@H]8[C@H]([C@@H]4OC(=O)C9=CC=C(C=C9)Br)O8)C

DOS

IR

Vibrations