Geometry & MOs

Info

ID:

228529

PubChem CID:

87565222

Reduced:

ClSF3O4N5C27H32 (1)

Stoich.:

ABC3D4E5F27G32 (1)

Weight, g/mol:

222.149404

ΔHf, kcal/mol:

-237.04

Dipole, Da:

7.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768175

Charge, e:

 1

Chem-info

IUPAC name:

1-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-1-ium

Drug info:

PubChemData

Smile

CC1(C(=O)N(C(=O)[N+]1(CC2=CC=NC=C2)OC(=O)C(F)(F)F)C3=CC(=C(C=C3)SCCCN4CCN(CC4)C)Cl)C

DOS

IR

Vibrations