Geometry & MOs

Info

ID:

84836

PubChem CID:

49870257

Reduced:

SO6N8C44H52 (1)

Stoich.:

AB6C8D44E52 (1)

Weight, g/mol:

591.458437

ΔHf, kcal/mol:

-178.87

Dipole, Da:

6.29

IP(EA), eV:

 -8.65(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-N,3-N,5-N-tris[4-(3-aminopropylamino)butyl]benzene-1,3,5-tricarboxamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(S4)C5=CC=C(C=C5)C6=CN=C(N6)[C@@H]7CCCN7C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations