Geometry & MOs

Info

ID:

215547

PubChem CID:

85084891

Reduced:

P3N15O19C31H40 (1)

Stoich.:

A3B15C19D31E40 (1)

Weight, g/mol:

1020.62327

ΔHf, kcal/mol:

-821.78

Dipole, Da:

1.72

IP(EA), eV:

 -8.92(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,6,9-tris(4-aminobutyl)-24-(hydroxymethyl)-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-18,21-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

Drug info:

PubChemData

Smile

CC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O)O)O)O)O)N

DOS

IR

Vibrations