Geometry & MOs

Info

ID:

47507

PubChem CID:

10533612

Reduced:

N4O4H13C22 (2)

Stoich.:

A4B4C13D22 (2)

Weight, g/mol:

861.573114

ΔHf, kcal/mol:

270.74

Dipole, Da:

3.02

IP(EA), eV:

 -8.99(-2.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-2-[(E)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(oxan-2-yloxy)undec-10-enoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C(C3=CC4=NC(=CC5=NC(=CC6=C(C(=C(N6)C=C2N3)[N+](=O)[O-])C7=CC=CC=C7)C(=C5C8=CC=CC=C8)[N+](=O)[O-])C(=C4C9=CC=CC=C9)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations