2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C28H57NO7P+ — CID 175882518

IUPAC2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC=CC(=O)O[C@H](CO)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h21-22,27,30H,5-20,23-26H2,1-4H3/p+1/t27-/m1/s1
InChIKeyVBHMTFWYRDGOQQ-HHHXNRCGSA-O
MW550.74 g/mol
LogP6.55
Rot. Bonds26

About 2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 175882518) has the molecular formula C28H57NO7P+ and a molecular weight of 550.74 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID175882518
Molecular FormulaC28H57NO7P+
Molecular Weight550.74 g/mol
Exact Mass550.39
IUPAC Name2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC=CC(=O)O[C@H](CO)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h21-22,27,30H,5-20,23-26H2,1-4H3/p+1/t27-/m1/s1
InChIKeyVBHMTFWYRDGOQQ-HHHXNRCGSA-O
XLogP6.55
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 175960848
2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313628
2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 151168003
2-[hydroxy-[(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134730336
2-[hydroxy-[(2S)-3-hydroxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18605430
2-[hydroxy-[(2S)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134761225
2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134750030
2-[[(2R)-2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 122391233
2-[[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313838
2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 170325685
2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138188862
2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165261739

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 175882518) is 2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCC=CC(=O)O[C@H](CO)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VBHMTFWYRDGOQQ-HHHXNRCGSA-O. The full InChI is InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h21-22,27,30H,5-20,23-26H2,1-4H3/p+1/t27-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 550.74 g/mol, XLogP of 6.55, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-3-hydroxy-2-icos-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 175882518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).