2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C27H55NO7P+ — CID 11800484

IUPAC2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H54NO7P/c1-5-6-7-13-16-24-21-25(24)17-14-11-9-8-10-12-15-18-27(30)33-22-26(29)23-35-36(31,32)34-20-19-28(2,3)4/h24-26,29H,5-23H2,1-4H3/p+1/t24-,25+,26-/m1/s1
InChIKeyJMNXFZCXVGEDAC-UODIDJSMSA-O
MW536.71 g/mol
LogP5.85
Rot. Bonds24

About 2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 11800484) has the molecular formula C27H55NO7P+ and a molecular weight of 536.71 g/mol. Its IUPAC name is 2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID11800484
Molecular FormulaC27H55NO7P+
Molecular Weight536.71 g/mol
Exact Mass536.37
IUPAC Name2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H54NO7P/c1-5-6-7-13-16-24-21-25(24)17-14-11-9-8-10-12-15-18-27(30)33-22-26(29)23-35-36(31,32)34-20-19-28(2,3)4/h24-26,29H,5-23H2,1-4H3/p+1/t24-,25+,26-/m1/s1
InChIKeyJMNXFZCXVGEDAC-UODIDJSMSA-O
XLogP5.85
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 3045267
2-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138138810
2-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313974
2-[hydroxy-[(2R)-2-hydroxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313977
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate
CID 154573405
2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 138287973
2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 162640526
2-[[(2R)-3-[(Z)-heptadec-10-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 42607443
2-[hydroxy-[(2R)-2-hydroxy-3-icos-13-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163188127
2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313987
2-[hydroxy-[(2R)-2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313986
2-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138204502

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 11800484) is 2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC[C@@H]1C[C@@H]1CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is JMNXFZCXVGEDAC-UODIDJSMSA-O. The full InChI is InChI=1S/C27H54NO7P/c1-5-6-7-13-16-24-21-25(24)17-14-11-9-8-10-12-15-18-27(30)33-22-26(29)23-35-36(31,32)34-20-19-28(2,3)4/h24-26,29H,5-23H2,1-4H3/p+1/t24-,25+,26-/m1/s1.
What are the key properties of 2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 536.71 g/mol, XLogP of 5.85, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 11800484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).