Geometry & MOs

Info

ID:

173031

PubChem CID:

75585968

Reduced:

Cl2O3N4C16H26 (2)

Stoich.:

A2B3C4D16E26 (2)

Weight, g/mol:

663.210565

ΔHf, kcal/mol:

-399.77

Dipole, Da:

5.47

IP(EA), eV:

 -8.94(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-amino-N-[2-(2-aminoethylamino)-2-oxoethyl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;trihydrochloride

Drug info:

PubChemData

Smile

C1C(C(=O)NC(C(=O)NC(CC2=C(C=CC(=C2)C3=CC1=C(C=C3)O)O)C(=O)NCCCCC(CC(=O)NCCN)N)CCCN)N.Cl.Cl.Cl.Cl

DOS

IR

Vibrations