Geometry & MOs

Info

ID:	280
PubChem CID:	2488
Reduced:	NO4C28H38 (1)
Stoich.:	AB4C28D38 (1)
Weight, g/mol:	452.280084
ΔH_f, kcal/mol:	-142.46
Dipole, Da:	1.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.133726
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCOC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C

DOS

IR

Vibrations