Geometry & MOs

Info

ID:	2984
PubChem CID:	9003
Reduced:	BrNO4C21H30 (1)
Stoich.:	ABC4D21E30 (1)
Weight, g/mol:	439.13582
ΔH_f, kcal/mol:	-129.98
Dipole, Da:	9.4
IP(EA), eV:	-7.82(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate;bromide

Drug info:

PubChemData

Smile

CCCC[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]

DOS

IR

Vibrations