Geometry & MOs

Info

ID:

80167

PubChem CID:

49833359

Reduced:

N9O12C28H53 (1)

Stoich.:

A9B12C28D53 (1)

Weight, g/mol:

663.13608

ΔHf, kcal/mol:

-505.95

Dipole, Da:

5.86

IP(EA), eV:

 -9.25(0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-chloro-4-[3-[3-[(1,1-dimethylpiperidin-1-ium-4-yl)oxycarbonylamino]-4-phenylphenyl]propanoylamino]phenyl]methanolate;hydroiodide

Drug info:

PubChemData

Smile

C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)C2(CC2N=C(N)N)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CNCC5CC(C5)N)O)O)N)N

DOS

IR

Vibrations