2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C37H75NO9P+ — CID 10652356

IUPAC2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCOC
InChIInChI=1S/C37H74NO9P/c1-6-7-8-9-10-11-12-13-14-16-19-22-25-28-36(39)44-33-35(34-46-48(41,42)45-32-30-38(2,3)4)47-37(40)29-26-23-20-17-15-18-21-24-27-31-43-5/h35H,6-34H2,1-5H3/p+1/t35-/m1/s1
InChIKeySLOAEFCTSGQYHZ-PGUFJCEWSA-O
MW708.98 g/mol
LogP9.31
Rot. Bonds36

About 2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 10652356) has the molecular formula C37H75NO9P+ and a molecular weight of 708.98 g/mol. Its IUPAC name is 2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID10652356
Molecular FormulaC37H75NO9P+
Molecular Weight708.98 g/mol
Exact Mass708.52
IUPAC Name2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCOC
InChIInChI=1S/C37H74NO9P/c1-6-7-8-9-10-11-12-13-14-16-19-22-25-28-36(39)44-33-35(34-46-48(41,42)45-32-30-38(2,3)4)47-37(40)29-26-23-20-17-15-18-21-24-27-31-43-5/h35H,6-34H2,1-5H3/p+1/t35-/m1/s1
InChIKeySLOAEFCTSGQYHZ-PGUFJCEWSA-O
XLogP9.31
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.98
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 10652356) is 2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCOC.
What is the InChIKey of 2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is SLOAEFCTSGQYHZ-PGUFJCEWSA-O. The full InChI is InChI=1S/C37H74NO9P/c1-6-7-8-9-10-11-12-13-14-16-19-22-25-28-36(39)44-33-35(34-46-48(41,42)45-32-30-38(2,3)4)47-37(40)29-26-23-20-17-15-18-21-24-27-31-43-5/h35H,6-34H2,1-5H3/p+1/t35-/m1/s1.
What are the key properties of 2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 708.98 g/mol, XLogP of 9.31, 36 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-hexadecanoyloxy-2-(12-methoxydodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10652356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).