Geometry & MOs

Info

ID:	400558
PubChem CID:	135048321
Reduced:	NO5C24H33 (1)
Stoich.:	AB5C24D33 (1)
Weight, g/mol:	304.215078
ΔH_f, kcal/mol:	-138.15
Dipole, Da:	3.03
IP(EA), eV:	-9.58(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S)-2-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)-phenylmethyl]cyclohexan-1-ol

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@]2([C@@H](C3(CC[C@@H]2[C@@]1(C)CC(C4=COC=C4)OC(=O)C)OCCO3)C)C#N

DOS

IR

Vibrations