Geometry & MOs

Info

ID:

175156

PubChem CID:

75862565

Reduced:

ClN2S2O5C19H22 (1)

Stoich.:

AB2C2D5E19F22 (1)

Weight, g/mol:

400.260017

ΔHf, kcal/mol:

-160.1

Dipole, Da:

4.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.040344

Charge, e:

 1

Chem-info

IUPAC name:

N-(3-butoxypropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-1-ium-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)[N-]S(=O)(=O)C2CCCCC2O)S(=O)(=O)NC3=CC=CC=C3Cl

DOS

IR

Vibrations