Geometry & MOs

Info

ID:

164534

PubChem CID:

74414011

Reduced:

N4O17C45H46 (1)

Stoich.:

A4B17C45D46 (1)

Weight, g/mol:

415.270916

ΔHf, kcal/mol:

-561.88

Dipole, Da:

14.85

IP(EA), eV:

 -8.72(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

1-(2-morpholin-4-ium-4-ylethyl)-6-oxo-N-[(3-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide

Drug info:

PubChemData

Smile

CC(=O)C12C3=C(C(C(=N3)CC4=NC(CC5=C(C(C(=N5)C=C(N1)C(C2(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C(=C4CCC(=O)[O-])CC(=O)[O-])C)(C)CCC(=O)[O-])CC(=O)[O-]

DOS

IR

Vibrations