Geometry & MOs

Info

ID:

134153

PubChem CID:

51653692

Reduced:

O2N3C19H28 (1)

Stoich.:

A2B3C19D28 (1)

Weight, g/mol:

446.27673

ΔHf, kcal/mol:

-70.62

Dipole, Da:

8.52

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.140385

Charge, e:

 1

Chem-info

IUPAC name:

N-(2,5-dimethoxyphenyl)-2-[4-[(4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrimidin-1-ium-2-yl)methyl]piperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C2=C(C=C1)C=C(C(=O)N2)C[NH2+]CCCN3CCOCC3)C

DOS

IR

Vibrations