2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C31H65NO8P+ — CID 87144070

IUPAC2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCC(=O)O
InChIInChI=1S/C31H64NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25-37-28-30(38-26-22-19-17-20-23-31(33)34)29-40-41(35,36)39-27-24-32(2,3)4/h30H,5-29H2,1-4H3,(H-,33,34,35,36)/p+1/t30-/m1/s1
InChIKeyOTJVDLABTUKPGI-SSEXGKCCSA-O
MW610.83 g/mol
LogP7.74
Rot. Bonds32

About 2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 87144070) has the molecular formula C31H65NO8P+ and a molecular weight of 610.83 g/mol. Its IUPAC name is 2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID87144070
Molecular FormulaC31H65NO8P+
Molecular Weight610.83 g/mol
Exact Mass610.44
IUPAC Name2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCC(=O)O
InChIInChI=1S/C31H64NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25-37-28-30(38-26-22-19-17-20-23-31(33)34)29-40-41(35,36)39-27-24-32(2,3)4/h30H,5-29H2,1-4H3,(H-,33,34,35,36)/p+1/t30-/m1/s1
InChIKeyOTJVDLABTUKPGI-SSEXGKCCSA-O
XLogP7.74
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.83
LogP ≤ 57.74
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-[[2-(4-carboxybutoxy)-3-(15-carboxypentadecoxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 46194598
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165367139
2-[[(2R)-3-hexadecanoyloxy-2-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397771
2-[hydroxy-[(2R)-3-octadecoxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 53481718
2-[(3-dodecoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165295623
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130
2-[hydroxy-(2-tricosanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165199305
2-[hydroxy-(2-nonadecanoyloxy-3-tetracosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165237926
2-[(3-dodecoxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165223479
2-[hydroxy-(3-icosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165225841
2-[(3-docosoxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165181125

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 87144070) is 2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCC(=O)O.
What is the InChIKey of 2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is OTJVDLABTUKPGI-SSEXGKCCSA-O. The full InChI is InChI=1S/C31H64NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25-37-28-30(38-26-22-19-17-20-23-31(33)34)29-40-41(35,36)39-27-24-32(2,3)4/h30H,5-29H2,1-4H3,(H-,33,34,35,36)/p+1/t30-/m1/s1.
What are the key properties of 2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 610.83 g/mol, XLogP of 7.74, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87144070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).