Geometry & MOs

Info

ID:

127772

PubChem CID:

51014532

Reduced:

BrN2O2C26H31 (1)

Stoich.:

AB2C2D26E31 (1)

Weight, g/mol:

518.362077

ΔHf, kcal/mol:

-20.96

Dipole, Da:

17.19

IP(EA), eV:

 -7.53(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(4-methylpiperazin-1-yl)propanamide

Drug info:

PubChemData

Smile

CCOC1([C@@H]2C3=CC=CC=C3[C@H](C1(C)C)N4C2=[N+](C=C4)CC5=CC=CC=C5)OCC.[Br-]

DOS

IR

Vibrations