Geometry & MOs

Info

ID:	151371
PubChem CID:	53801155
Reduced:	O3C21H28 (1)
Stoich.:	A3B21C28 (1)
Weight, g/mol:	375.301154
ΔH_f, kcal/mol:	-119.87
Dipole, Da:	3.72
IP(EA), eV:	-9.89(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-dodecyl-1-(oxazocin-2-ylmethyl)pyrrolidin-1-ium-2-one

Drug info:

PubChemData

Smile

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CCC2=CCO)CCC4=CC(=O)C=C[C@]34C)O

DOS

IR

Vibrations