Geometry & MOs

Info

ID:

15768

PubChem CID:

450026

Reduced:

TcO20N24C46H72 (1)

Stoich.:

AB20C24D46E72 (1)

Weight, g/mol:

1379.44172

ΔHf, kcal/mol:

-24.01

Dipole, Da:

4.59

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 5.953937

Charge, e:

 8

Chem-info

IUPAC name:

N-(2-methoxyethyl)-2-[3-nitro-4-[2-oxo-2-[4,8,11-tris[2-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3-nitro-1,2,4-triazol-4-ium-4-yl]acetyl]-1,4,8,11-tetrazacyclotetradec-1-yl]ethyl]-1,2,4-triazol-4-ium-1-yl]acetamide;technetium-99(4+)

Drug info:

PubChemData

Smile

COCCNC(=O)CN1C=[N+](C(=N1)[N+](=O)[O-])CC(=O)N2CCCN(CCN(CCCN(CC2)C(=O)C[N+]3=CN(N=C3[N+](=O)[O-])CC(=O)NCCOC)C(=O)C[N+]4=CN(N=C4[N+](=O)[O-])CC(=O)NCCOC)C(=O)C[N+]5=CN(N=C5[N+](=O)[O-])CC(=O)NCCOC.[99Tc+4]

DOS

IR

Vibrations