Geometry & MOs

Info

ID:

433171

PubChem CID:

135173308

Reduced:

N9O16C72H83 (1)

Stoich.:

A9B16C72D83 (1)

Weight, g/mol:

543.29371

ΔHf, kcal/mol:

-545.91

Dipole, Da:

5.44

IP(EA), eV:

 -8.54(-1.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(6-iodo-2,4,4,5-tetramethylhexan-2-yl)-5-[2-methyl-2-(3,3,4-trimethylpentoxy)propyl]aniline

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=C(C=C1)COC(=O)N2C([C@@H]3CC4=CC=CC=C4CN3C(=O)C5=CC(=C(C=C52)OCCCOC6=C(C=C7C(=C6)N=C[C@@H]8CC9=CC=CC=C9CN8C7=O)OC)OC)O)NC(=O)C(C(C)C)NC(=O)CCC(C)(C)OCC(C)(C)NC(=O)CCN1C(=O)C=CC1=O

DOS

IR

Vibrations