2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C38H77NO8P+ — CID 102084857

IUPAC2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)C(CC)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C38H76NO8P/c1-7-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35(9-3)47-48(42,43)45-33-32-39(4,5)6)46-38(41)31-29-27-25-23-21-19-17-15-13-11-8-2/h35-36H,7-34H2,1-6H3/p+1/t35?,36-/m1/s1
InChIKeyPIOLFEYDGUNFQZ-BEBVUIBBSA-O
MW707.01 g/mol
LogP10.46
Rot. Bonds35

About 2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 102084857) has the molecular formula C38H77NO8P+ and a molecular weight of 707.01 g/mol. Its IUPAC name is 2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID102084857
Molecular FormulaC38H77NO8P+
Molecular Weight707.01 g/mol
Exact Mass706.54
IUPAC Name2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)C(CC)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C38H76NO8P/c1-7-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35(9-3)47-48(42,43)45-33-32-39(4,5)6)46-38(41)31-29-27-25-23-21-19-17-15-13-11-8-2/h35-36H,7-34H2,1-6H3/p+1/t35?,36-/m1/s1
InChIKeyPIOLFEYDGUNFQZ-BEBVUIBBSA-O
XLogP10.46
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.01
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-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
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-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 102084857) is 2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)C(CC)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is PIOLFEYDGUNFQZ-BEBVUIBBSA-O. The full InChI is InChI=1S/C38H76NO8P/c1-7-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35(9-3)47-48(42,43)45-33-32-39(4,5)6)46-38(41)31-29-27-25-23-21-19-17-15-13-11-8-2/h35-36H,7-34H2,1-6H3/p+1/t35?,36-/m1/s1.
What are the key properties of 2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 707.01 g/mol, XLogP of 10.46, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 102084857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).