2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C28H58N2O7P+ — CID 169434896

IUPAC2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H57N2O7P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)25(29-27(32)37-28(2,3)4)24-36-38(33,34)35-23-22-30(5,6)7/h20-21,25-26,31H,8-19,22-24H2,1-7H3,(H-,29,32,33,34)/p+1/b21-20+/t25-,26+/m0/s1
InChIKeyZIXPZNJPJRONBN-GCRBEQRPSA-O
MW565.75 g/mol
LogP6.34
Rot. Bonds22

About 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 169434896) has the molecular formula C28H58N2O7P+ and a molecular weight of 565.75 g/mol. Its IUPAC name is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID169434896
Molecular FormulaC28H58N2O7P+
Molecular Weight565.75 g/mol
Exact Mass565.40
IUPAC Name2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H57N2O7P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)25(29-27(32)37-28(2,3)4)24-36-38(33,34)35-23-22-30(5,6)7/h20-21,25-26,31H,8-19,22-24H2,1-7H3,(H-,29,32,33,34)/p+1/b21-20+/t25-,26+/m0/s1
InChIKeyZIXPZNJPJRONBN-GCRBEQRPSA-O
XLogP6.34
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.75
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 46891764
2-[hydroxy-[(E)-3-hydroxy-2-(tritriacontanoylamino)icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138144410
2-[hydroxy-[(E)-3-hydroxy-2-(tetradecanoylamino)heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138245471
2-[[(E)-2-(dotriacontanoylamino)-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138317179
2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138295217
2-[[(E)-2-(henicosanoylamino)-3-hydroxypentadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138252612
2-[[(E,2R,3S)-2-(dodecanoylamino)-3-hydroxyhenicos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134777081
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentacosanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134741689
2-[hydroxy-[(Z,2S,3R)-3-hydroxy-2-(undecanoylamino)dodec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172991103
2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138196580
2-[hydroxy-[(E)-3-hydroxy-2-(pentatriacontanoylamino)octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138256043
2-[[(E)-2-(heptadecanoylamino)-3-hydroxyheptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138280186

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 169434896) is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ZIXPZNJPJRONBN-GCRBEQRPSA-O. The full InChI is InChI=1S/C28H57N2O7P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)25(29-27(32)37-28(2,3)4)24-36-38(33,34)35-23-22-30(5,6)7/h20-21,25-26,31H,8-19,22-24H2,1-7H3,(H-,29,32,33,34)/p+1/b21-20+/t25-,26+/m0/s1.
What are the key properties of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 565.75 g/mol, XLogP of 6.34, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 169434896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).