2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C33H67NO6P+ — CID 91049672

IUPAC2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC=CCCCCC=CCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(C)(C)C
InChIInChI=1S/C33H66NO6P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-37-30-32(40-33(2,3)4)31-39-41(35,36)38-29-27-34(5,6)7/h12-13,18-19,32H,8-11,14-17,20-31H2,1-7H3/p+1/t32-/m1/s1
InChIKeyQJAIANXDWQXOMY-JGCGQSQUSA-O
MW604.87 g/mol
LogP9.01
Rot. Bonds28

About 2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 91049672) has the molecular formula C33H67NO6P+ and a molecular weight of 604.87 g/mol. Its IUPAC name is 2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID91049672
Molecular FormulaC33H67NO6P+
Molecular Weight604.87 g/mol
Exact Mass604.47
IUPAC Name2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC=CCCCCC=CCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(C)(C)C
InChIInChI=1S/C33H66NO6P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-37-30-32(40-33(2,3)4)31-39-41(35,36)38-29-27-34(5,6)7/h12-13,18-19,32H,8-11,14-17,20-31H2,1-7H3/p+1/t32-/m1/s1
InChIKeyQJAIANXDWQXOMY-JGCGQSQUSA-O
XLogP9.01
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.87
LogP ≤ 59.01
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'}

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Related Compounds

2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-nonadeca-6,12-dienoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91169674
2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87062488
2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062697
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997
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
[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87063036
2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87062004
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-[[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313838

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 91049672) is 2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC=CCCCCC=CCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(C)(C)C.
What is the InChIKey of 2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is QJAIANXDWQXOMY-JGCGQSQUSA-O. The full InChI is InChI=1S/C33H66NO6P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-37-30-32(40-33(2,3)4)31-39-41(35,36)38-29-27-34(5,6)7/h12-13,18-19,32H,8-11,14-17,20-31H2,1-7H3/p+1/t32-/m1/s1.
What are the key properties of 2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 604.87 g/mol, XLogP of 9.01, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 91049672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).