Geometry & MOs

Info

ID:	140691
PubChem CID:	52741321
Reduced:	SO2N4C24H37 (1)
Stoich.:	AB2C4D24E37 (1)
Weight, g/mol:	449.258637
ΔH_f, kcal/mol:	-73.26
Dipole, Da:	2.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753523
Charge, e:	1

Chem-info

IUPAC name:

(2S)-N-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]hexanamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](C[NH+](C1)C[C@@H](C)NC(=O)CCCCCN2C(=O)C3=CC=CC=C3NC2=S)C

DOS

IR

Vibrations