Geometry & MOs

Info

ID:	133938
PubChem CID:	51617142
Reduced:	N3O4C23H26 (1)
Stoich.:	A3B4C23D26 (1)
Weight, g/mol:	327.301154
ΔH_f, kcal/mol:	-74.9
Dipole, Da:	0.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.990308
Charge, e:	1

Chem-info

IUPAC name:

(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC2=CC=CC=C2)[C@H]3CC(=O)N(C3=O)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations