disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate

C25H48NNa2O9P — CID 59521041

IUPACdisodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCC(=O)O[C@H](COCOCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C25H50NO9P.2Na/c1-3-4-5-6-7-8-9-11-14-17-25(28)35-24(21-34-36(29,30)31)20-33-22-32-19-16-13-10-12-15-18-26-23(2)27;;/h24H,3-22H2,1-2H3,(H,26,27)(H2,29,30,31);;/q;2*+1/p-2/t24-;;/m1../s1
InChIKeyWVSWCUVITFCQHY-PPLJNSMQSA-L
MW583.61 g/mol
LogP-2.25
Rot. Bonds26

About disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate

disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate (PubChem CID 59521041) has the molecular formula C25H48NNa2O9P and a molecular weight of 583.61 g/mol. Its IUPAC name is disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate
PubChem CID59521041
Molecular FormulaC25H48NNa2O9P
Molecular Weight583.61 g/mol
Exact Mass583.29
IUPAC Namedisodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCC(=O)O[C@H](COCOCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C25H50NO9P.2Na/c1-3-4-5-6-7-8-9-11-14-17-25(28)35-24(21-34-36(29,30)31)20-33-22-32-19-16-13-10-12-15-18-26-23(2)27;;/h24H,3-22H2,1-2H3,(H,26,27)(H2,29,30,31);;/q;2*+1/p-2/t24-;;/m1../s1
InChIKeyWVSWCUVITFCQHY-PPLJNSMQSA-L
XLogP-2.25
TPSA146.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 5-2.25
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;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate
CID 140555853
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;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate (CID 59521041) is disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate is CCCCCCCCCCCC(=O)O[C@H](COCOCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate?
The InChIKey is WVSWCUVITFCQHY-PPLJNSMQSA-L. The full InChI is InChI=1S/C25H50NO9P.2Na/c1-3-4-5-6-7-8-9-11-14-17-25(28)35-24(21-34-36(29,30)31)20-33-22-32-19-16-13-10-12-15-18-26-23(2)27;;/h24H,3-22H2,1-2H3,(H,26,27)(H2,29,30,31);;/q;2*+1/p-2/t24-;;/m1../s1.
What are the key properties of disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate?
disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate has a molecular weight of 583.61 g/mol, XLogP of -2.25, 26 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate is sourced from PubChem (CID 59521041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).