Geometry & MOs

Info

ID:	138628
PubChem CID:	52398232
Reduced:	N2O2C19H31 (1)
Stoich.:	A2B2C19D31 (1)
Weight, g/mol:	411.264768
ΔH_f, kcal/mol:	-36.27
Dipole, Da:	2.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752283
Charge, e:	1

Chem-info

IUPAC name:

cyclohexyl-[(2R)-3-[3-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenoxy]-2-hydroxypropyl]-methylazanium

Drug info:

PubChemData

Smile

C1CC(C1)C[NH+]2CCC[C@]3(C2)CCN(C3)CC4=CC=C(O4)CO

DOS

IR

Vibrations