2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C27H57NO6P+ — CID 87062997

IUPAC2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCC/C=C\CCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC
InChIInChI=1S/C27H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h16-17,27H,6-15,18-26H2,1-5H3/p+1/b17-16-/t27-/m1/s1
InChIKeyDESNPFONGTWEBD-BDJBOAAQSA-O
MW522.73 g/mol
LogP6.90
Rot. Bonds26

About 2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 87062997) has the molecular formula C27H57NO6P+ and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID87062997
Molecular FormulaC27H57NO6P+
Molecular Weight522.73 g/mol
Exact Mass522.39
IUPAC Name2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCC/C=C\CCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC
InChIInChI=1S/C27H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h16-17,27H,6-15,18-26H2,1-5H3/p+1/b17-16-/t27-/m1/s1
InChIKeyDESNPFONGTWEBD-BDJBOAAQSA-O
XLogP6.90
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329
2-[hydroxy-[(2R)-2-methoxy-3-tetracos-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 90983675
2-[hydroxy-[(2R)-2-methoxy-3-nonadec-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91478791
2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87062004
2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91049672
2-[[(2R)-2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 122391233
2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-nonadeca-6,12-dienoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91169674
2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 177417483
2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062697
2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87062488
2-[[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313838
2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 175704580

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 87062997) is 2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCC/C=C\CCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC.
What is the InChIKey of 2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is DESNPFONGTWEBD-BDJBOAAQSA-O. The full InChI is InChI=1S/C27H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h16-17,27H,6-15,18-26H2,1-5H3/p+1/b17-16-/t27-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 522.73 g/mol, XLogP of 6.90, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87062997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).