Geometry & MOs

Info

ID:

16694

PubChem CID:

475147

Reduced:

NSO3C16H22 (2)

Stoich.:

ABC3D16E22 (2)

Weight, g/mol:

616.264079

ΔHf, kcal/mol:

-235.55

Dipole, Da:

10.46

IP(EA), eV:

 -8.06(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-tert-butyl-4-[[6-hydroxy-4-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-methylpiperazine-1-sulfonate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1OS(=O)(=O)N2CCN(CC2)C)C(C)(C)C)SC3=C(OC(CC3=O)(CCC4=CC=CC=C4)C(C)C)O

DOS

IR

Vibrations