disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate

C28H54NNa2O8P — CID 59522176

IUPACdisodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCC(=O)O[C@@H](CNCCCCCCCCCCCCCOC=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C28H56NO8P.2Na/c1-2-3-4-5-6-12-15-18-21-28(31)37-27(25-36-38(32,33)34)24-29-22-19-16-13-10-8-7-9-11-14-17-20-23-35-26-30;;/h26-27,29H,2-25H2,1H3,(H2,32,33,34);;/q;2*+1/p-2/t27-;;/m0../s1
InChIKeyDMKQXJFMYSLQGX-LPCSYZHESA-L
MW609.69 g/mol
LogP-0.66
Rot. Bonds30

About disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate

disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate (PubChem CID 59522176) has the molecular formula C28H54NNa2O8P and a molecular weight of 609.69 g/mol. Its IUPAC name is disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate
PubChem CID59522176
Molecular FormulaC28H54NNa2O8P
Molecular Weight609.69 g/mol
Exact Mass609.34
IUPAC Namedisodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCC(=O)O[C@@H](CNCCCCCCCCCCCCCOC=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C28H56NO8P.2Na/c1-2-3-4-5-6-12-15-18-21-28(31)37-27(25-36-38(32,33)34)24-29-22-19-16-13-10-8-7-9-11-14-17-20-23-35-26-30;;/h26-27,29H,2-25H2,1H3,(H2,32,33,34);;/q;2*+1/p-2/t27-;;/m0../s1
InChIKeyDMKQXJFMYSLQGX-LPCSYZHESA-L
XLogP-0.66
TPSA137.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.69
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate
CID 59522215
[(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate
CID 59522195
disodium;[(2R)-3-(9-formyloxynonylsulfanyl)-2-pentadecanoyloxypropyl] phosphate
CID 59521032
disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate
CID 59520678
disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate
CID 59521338
disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-pentadecanoyloxypropyl] phosphate
CID 59521012
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521344
[(2R)-1-(10-formyloxydecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521812
[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522205
disodium;[(2R)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
CID 59522484

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate (CID 59522176) is disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate is CCCCCCCCCCC(=O)O[C@@H](CNCCCCCCCCCCCCCOC=O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate?
The InChIKey is DMKQXJFMYSLQGX-LPCSYZHESA-L. The full InChI is InChI=1S/C28H56NO8P.2Na/c1-2-3-4-5-6-12-15-18-21-28(31)37-27(25-36-38(32,33)34)24-29-22-19-16-13-10-8-7-9-11-14-17-20-23-35-26-30;;/h26-27,29H,2-25H2,1H3,(H2,32,33,34);;/q;2*+1/p-2/t27-;;/m0../s1.
What are the key properties of disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate?
disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate has a molecular weight of 609.69 g/mol, XLogP of -0.66, 30 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate is sourced from PubChem (CID 59522176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).