Geometry & MOs

Info

ID:

432246

PubChem CID:

135172378

Reduced:

N8O10C49H58 (1)

Stoich.:

A8B10C49D58 (1)

Weight, g/mol:

525.21759

ΔHf, kcal/mol:

-181.25

Dipole, Da:

10.76

IP(EA), eV:

 -7.88(-1.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-iodo-2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCOCCOCCOCCN4CCN(CC4)CCOC5=C6COC/C=C/COCC7=CC(=CC=C7)C8=NC(=NC=C8)NC(=C6)C=C5

DOS

IR

Vibrations