2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C56H113NO8P+ — CID 176967702

IUPAC2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCC(C)CCCC(CC)CCCC(CC)CCCC(CC)CC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC(CC)CCCC(CC)CCCC(CC)CCCC(C)CC
InChIInChI=1S/C56H112NO8P/c1-14-46(9)28-22-30-48(16-3)32-24-34-50(18-5)36-26-38-52(20-7)42-55(58)62-44-54(45-64-66(60,61)63-41-40-57(11,12)13)65-56(59)43-53(21-8)39-27-37-51(19-6)35-25-33-49(17-4)31-23-29-47(10)15-2/h46-54H,14-45H2,1-13H3/p+1
InChIKeyWEHOILXQDAJALB-UHFFFAOYSA-O
MW959.49 g/mol
LogP16.33
Rot. Bonds46

About 2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 176967702) has the molecular formula C56H113NO8P+ and a molecular weight of 959.49 g/mol. Its IUPAC name is 2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID176967702
Molecular FormulaC56H113NO8P+
Molecular Weight959.49 g/mol
Exact Mass958.82
IUPAC Name2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCC(C)CCCC(CC)CCCC(CC)CCCC(CC)CC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC(CC)CCCC(CC)CCCC(CC)CCCC(C)CC
InChIInChI=1S/C56H112NO8P/c1-14-46(9)28-22-30-48(16-3)32-24-34-50(18-5)36-26-38-52(20-7)42-55(58)62-44-54(45-64-66(60,61)63-41-40-57(11,12)13)65-56(59)43-53(21-8)39-27-37-51(19-6)35-25-33-49(17-4)31-23-29-47(10)15-2/h46-54H,14-45H2,1-13H3/p+1
InChIKeyWEHOILXQDAJALB-UHFFFAOYSA-O
XLogP16.33
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.49
LogP ≤ 516.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 18656919
2-[[(2R)-2,3-bis(8-methylheptadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22885235
2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101047772
2-[[(2R)-2-hexadecanoyloxy-3-hexatriacontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313790
2-[[(2R)-2-dodecanoyloxy-3-nonanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397757
2-[hydroxy-(2-nonadecanoyloxy-3-nonanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 78384291
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-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 176967702) is 2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCC(C)CCCC(CC)CCCC(CC)CCCC(CC)CC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC(CC)CCCC(CC)CCCC(CC)CCCC(C)CC.
What is the InChIKey of 2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is WEHOILXQDAJALB-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H112NO8P/c1-14-46(9)28-22-30-48(16-3)32-24-34-50(18-5)36-26-38-52(20-7)42-55(58)62-44-54(45-64-66(60,61)63-41-40-57(11,12)13)65-56(59)43-53(21-8)39-27-37-51(19-6)35-25-33-49(17-4)31-23-29-47(10)15-2/h46-54H,14-45H2,1-13H3/p+1.
What are the key properties of 2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 959.49 g/mol, XLogP of 16.33, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 176967702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).