Geometry & MOs

Info

ID:

47640

PubChem CID:

10534556

Reduced:

O16N19C72H133 (1)

Stoich.:

A16B19C72D133 (1)

Weight, g/mol:

1536.76767

ΔHf, kcal/mol:

-880.53

Dipole, Da:

7.27

IP(EA), eV:

 -9.27(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

dodecyl-dimethyl-[2-oxo-2-[[3,5,7-tris[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxy]-1-adamantyl]oxy]ethyl]azanium;tetrabromide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)C

DOS

IR

Vibrations