Geometry & MOs

Info

ID:

140688

PubChem CID:

52741265

Reduced:

SN3O4C22H38 (1)

Stoich.:

AB3C4D22E38 (1)

Weight, g/mol:

428.237174

ΔHf, kcal/mol:

-155.57

Dipole, Da:

7.72

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753834

Charge, e:

 1

Chem-info

IUPAC name:

N-[(2R)-1-[[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide

Drug info:

PubChemData

Smile

CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)C(=O)N[C@H](C)C[NH+]2C[C@H](C[C@@H](C2)C)C)OC

DOS

IR

Vibrations