Geometry & MOs

Info

ID:	3983
PubChem CID:	10533
Reduced:	NO3C30H34 (1)
Stoich.:	AB3C30D34 (1)
Weight, g/mol:	456.253869
ΔH_f, kcal/mol:	-61.91
Dipole, Da:	4.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.226465
Charge, e:	1

Chem-info

IUPAC name:

[8-methyl-8-[(4-phenylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

Drug info:

PubChemData

Smile

C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)CC4=CC=C(C=C4)C5=CC=CC=C5

DOS

IR

Vibrations