Geometry & MOs

Info

ID:

215186

PubChem CID:

85084335

Reduced:

O3N4C20H28 (2)

Stoich.:

A3B4C20D28 (2)

Weight, g/mol:

744.432282

ΔHf, kcal/mol:

-237.0

Dipole, Da:

8.68

IP(EA), eV:

 -9.09(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-(4-aminobutyl)-3-benzyl-6-(1H-indol-3-ylmethyl)-12,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

Drug info:

PubChemData

Smile

C1CC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N2C1)CC4=CC=CC=C4)CCCCN)CC5=CC=CC=C5)CCCCN

DOS

IR

Vibrations