2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C27H55NO8P+ — CID 102414079

IUPAC2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H54NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)36-25(23-33-26(29)7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/p+1/t25-/m1/s1
InChIKeyVXYDQRKDNBOMCT-RUZDIDTESA-O
MW552.71 g/mol
LogP6.17
Rot. Bonds25

About 2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 102414079) has the molecular formula C27H55NO8P+ and a molecular weight of 552.71 g/mol. Its IUPAC name is 2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID102414079
Molecular FormulaC27H55NO8P+
Molecular Weight552.71 g/mol
Exact Mass552.37
IUPAC Name2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H54NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)36-25(23-33-26(29)7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/p+1/t25-/m1/s1
InChIKeyVXYDQRKDNBOMCT-RUZDIDTESA-O
XLogP6.17
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 56.17
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-(2-pentacosanoyloxy-3-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 138265540
2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313566
2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313763
2-[(3-heptadecanoyloxy-2-nonanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384090
2-[[(2R)-3-hexadecanoyloxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52922415
2-[(2-hexadecanoyloxy-3-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313707
2-[hydroxy-[(2S)-2-nonanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 162640244
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 102414079) is 2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VXYDQRKDNBOMCT-RUZDIDTESA-O. The full InChI is InChI=1S/C27H54NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)36-25(23-33-26(29)7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/p+1/t25-/m1/s1.
What are the key properties of 2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 552.71 g/mol, XLogP of 6.17, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-hexadecanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 102414079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).