2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C37H71NO10P+ — CID 15895790

IUPAC2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)C/C=C/C=O
InChIInChI=1S/C37H70NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-27-36(41)45-32-35(33-47-49(43,44)46-31-29-38(2,3)4)48-37(42)28-22-19-16-17-20-25-34(40)26-23-24-30-39/h23-24,30,34-35,40H,5-22,25-29,31-33H2,1-4H3/p+1/b24-23+/t34?,35-/m1/s1
InChIKeyRNMSZKHDYATHCY-SXMRASBKSA-O
MW720.95 g/mol
LogP8.00
Rot. Bonds35

About 2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 15895790) has the molecular formula C37H71NO10P+ and a molecular weight of 720.95 g/mol. Its IUPAC name is 2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID15895790
Molecular FormulaC37H71NO10P+
Molecular Weight720.95 g/mol
Exact Mass720.48
IUPAC Name2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)C/C=C/C=O
InChIInChI=1S/C37H70NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-27-36(41)45-32-35(33-47-49(43,44)46-31-29-38(2,3)4)48-37(42)28-22-19-16-17-20-25-34(40)26-23-24-30-39/h23-24,30,34-35,40H,5-22,25-29,31-33H2,1-4H3/p+1/b24-23+/t34?,35-/m1/s1
InChIKeyRNMSZKHDYATHCY-SXMRASBKSA-O
XLogP8.00
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.95
LogP ≤ 58.00
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101206047
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909
2-[(2-hexadecanoyloxy-3-tetratriacontanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384276
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71668394
2-[(3-hexanoyloxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313802
2-[hydroxy-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 15895790) is 2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)C/C=C/C=O.
What is the InChIKey of 2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is RNMSZKHDYATHCY-SXMRASBKSA-O. The full InChI is InChI=1S/C37H70NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-27-36(41)45-32-35(33-47-49(43,44)46-31-29-38(2,3)4)48-37(42)28-22-19-16-17-20-25-34(40)26-23-24-30-39/h23-24,30,34-35,40H,5-22,25-29,31-33H2,1-4H3/p+1/b24-23+/t34?,35-/m1/s1.
What are the key properties of 2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 720.95 g/mol, XLogP of 8.00, 35 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-13-oxotridec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 15895790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).