2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C42H87NO6P+ — CID 175704580

IUPAC2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCC=CO[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C42H86NO6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-47-42(41-49-50(44,45)48-39-36-43(3,4)5)40-46-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h35,38,42H,6-34,36-37,39-41H2,1-5H3/p+1/t42-/m1/s1
InChIKeyGLANENSSUUNLGZ-HUESYALOSA-O
MW733.13 g/mol
LogP13.09
Rot. Bonds41

About 2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 175704580) has the molecular formula C42H87NO6P+ and a molecular weight of 733.13 g/mol. Its IUPAC name is 2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID175704580
Molecular FormulaC42H87NO6P+
Molecular Weight733.13 g/mol
Exact Mass732.63
IUPAC Name2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCC=CO[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C42H86NO6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-47-42(41-49-50(44,45)48-39-36-43(3,4)5)40-46-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h35,38,42H,6-34,36-37,39-41H2,1-5H3/p+1/t42-/m1/s1
InChIKeyGLANENSSUUNLGZ-HUESYALOSA-O
XLogP13.09
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.13
LogP ≤ 513.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997
2-[hydroxy-[(2R)-2-methoxy-3-tetracos-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 90983675
2-[hydroxy-[(2R)-2-methoxy-3-nonadec-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91478791
2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87062004
2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 53478914
2-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 53479164
2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87062488
2-[[(2R)-3-henicosa-9,15-dienoxy-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91049672
2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-nonadeca-6,12-dienoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91169674
2-[[(2R)-2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 122391233
2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 177417483

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 175704580) is 2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCC=CO[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is GLANENSSUUNLGZ-HUESYALOSA-O. The full InChI is InChI=1S/C42H86NO6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-47-42(41-49-50(44,45)48-39-36-43(3,4)5)40-46-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h35,38,42H,6-34,36-37,39-41H2,1-5H3/p+1/t42-/m1/s1.
What are the key properties of 2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 733.13 g/mol, XLogP of 13.09, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-hexadecoxy-2-octadec-1-enoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 175704580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).