Geometry & MOs

Info

ID:

167447

PubChem CID:

74829358

Reduced:

MgN4O4C35H40 (1)

Stoich.:

AB4C4D35E40 (1)

Weight, g/mol:

584.336256

ΔHf, kcal/mol:

-121.44

Dipole, Da:

6.89

IP(EA), eV:

 -6.88(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxopropyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate

Drug info:

PubChemData

Smile

CCC1C(=C2C=C3C(C(C([N-]3)C4=C5C(=C(C(=CC6=C(C(=C([N-]6)C=C1[N-]2)C)CC)[N-]5)C)C(C4C(=O)OC)O)CCC=O)C)C.[Mg+2]

DOS

IR

Vibrations