Geometry & MOs

Info

ID:

224849

PubChem CID:

85471305

Reduced:

N3O11C43H81 (1)

Stoich.:

A3B11C43D81 (1)

Weight, g/mol:

403.234531

ΔHf, kcal/mol:

-572.86

Dipole, Da:

3.18

IP(EA), eV:

 -8.56(0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

N-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethyl]-N'-cyclopentyloxamide

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](CN[C@@H](CC([C@@H]([C@H]([C@H]([C@H](C(=O)O1)C)O[C@@H]2C[C@]([C@]([C@@H](O2)C)(CNCC3CC3)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)C)C)C)O)(C)O

DOS

IR

Vibrations