2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C31H63NO6P+ — CID 87062004

IUPAC2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C\CCCCCCCCCC/C=C\CCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC
InChIInChI=1S/C31H62NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-36-29-31(35-5)30-38-39(33,34)37-28-26-32(2,3)4/h9-10,21-22,31H,6-8,11-20,23-30H2,1-5H3/p+1/b10-9-,22-21-/t31-/m1/s1
InChIKeyXXZBZDYQDOJWOL-CAMCCYNOSA-O
MW576.82 g/mol
LogP8.23
Rot. Bonds29

About 2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 87062004) has the molecular formula C31H63NO6P+ and a molecular weight of 576.82 g/mol. Its IUPAC name is 2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID87062004
Molecular FormulaC31H63NO6P+
Molecular Weight576.82 g/mol
Exact Mass576.44
IUPAC Name2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C\CCCCCCCCCC/C=C\CCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC
InChIInChI=1S/C31H62NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-36-29-31(35-5)30-38-39(33,34)37-28-26-32(2,3)4/h9-10,21-22,31H,6-8,11-20,23-30H2,1-5H3/p+1/b10-9-,22-21-/t31-/m1/s1
InChIKeyXXZBZDYQDOJWOL-CAMCCYNOSA-O
XLogP8.23
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 58.23
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-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]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-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997
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-[[(2S)-1-[(5Z,17Z)-docosa-5,17-dienoxy]-3-methoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87063081
2-[hydroxy-[2-pentanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138120070
2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87062488
2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91049672
2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-nonadeca-6,12-dienoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91169674
2-[[(2R)-2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 122391233
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 87062004) is 2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCC/C=C\CCCCCCCCCC/C=C\CCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC.
What is the InChIKey of 2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XXZBZDYQDOJWOL-CAMCCYNOSA-O. The full InChI is InChI=1S/C31H62NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-36-29-31(35-5)30-38-39(33,34)37-28-26-32(2,3)4/h9-10,21-22,31H,6-8,11-20,23-30H2,1-5H3/p+1/b10-9-,22-21-/t31-/m1/s1.
What are the key properties of 2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 576.82 g/mol, XLogP of 8.23, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87062004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).