disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate

C28H54NNa2O9P — CID 140555853

IUPACdisodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C28H56NO9P.2Na/c1-3-4-5-6-7-8-11-14-17-20-28(31)38-27(24-37-39(32,33)34)23-36-25-35-22-19-16-13-10-9-12-15-18-21-29-26(2)30;;/h27H,3-25H2,1-2H3,(H,29,30)(H2,32,33,34);;/q;2*+1/p-2/t27-;;/m0../s1
InChIKeyGDYVICQECYIDFS-LPCSYZHESA-L
MW625.69 g/mol
LogP-1.08
Rot. Bonds29

About disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate

disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate (PubChem CID 140555853) has the molecular formula C28H54NNa2O9P and a molecular weight of 625.69 g/mol. Its IUPAC name is disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate
PubChem CID140555853
Molecular FormulaC28H54NNa2O9P
Molecular Weight625.69 g/mol
Exact Mass625.33
IUPAC Namedisodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C28H56NO9P.2Na/c1-3-4-5-6-7-8-11-14-17-20-28(31)38-27(24-37-39(32,33)34)23-36-25-35-22-19-16-13-10-9-12-15-18-21-29-26(2)30;;/h27H,3-25H2,1-2H3,(H,29,30)(H2,32,33,34);;/q;2*+1/p-2/t27-;;/m0../s1
InChIKeyGDYVICQECYIDFS-LPCSYZHESA-L
XLogP-1.08
TPSA146.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.69
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
CID 140555825
disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate
CID 59521041
disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate
CID 91866048
disodium;[(2R)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
CID 59522484
disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
CID 59521778
[(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
CID 89019855
[(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
CID 89019850
[(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate
CID 59520783
disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
CID 59521533
disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59520971
disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59521490
disodium;[(2S)-3-(15-acetamidopentadecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59522517

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate (CID 140555853) is disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate is CCCCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate?
The InChIKey is GDYVICQECYIDFS-LPCSYZHESA-L. The full InChI is InChI=1S/C28H56NO9P.2Na/c1-3-4-5-6-7-8-11-14-17-20-28(31)38-27(24-37-39(32,33)34)23-36-25-35-22-19-16-13-10-9-12-15-18-21-29-26(2)30;;/h27H,3-25H2,1-2H3,(H,29,30)(H2,32,33,34);;/q;2*+1/p-2/t27-;;/m0../s1.
What are the key properties of disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate?
disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate has a molecular weight of 625.69 g/mol, XLogP of -1.08, 29 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate is sourced from PubChem (CID 140555853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).