Geometry & MOs

Info

ID:

167299

PubChem CID:

74806165

Reduced:

N3O3C28H40 (1)

Stoich.:

A3B3C28D40 (1)

Weight, g/mol:

492.346427

ΔHf, kcal/mol:

-129.88

Dipole, Da:

2.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.164396

Charge, e:

 2

Chem-info

IUPAC name:

3-[1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidin-1-ium-3-yl]-1-pyrrolidin-1-ylpropan-1-one

Drug info:

PubChemData

Smile

CCC(CC)C(=O)N(CC1CCCO1)CC2=CC3=CC4=C(CCC4)C=C3[NH+]=C2N5CCOCC5

DOS

IR

Vibrations