Geometry & MOs

Info

ID:	14667
PubChem CID:	417174
Reduced:	NO3C29H48 (1)
Stoich.:	AB3C29D48 (1)
Weight, g/mol:	458.363419
ΔH_f, kcal/mol:	-153.22
Dipole, Da:	3.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754546
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations