2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium

C58H118NO10P — CID 71528140

IUPAC2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C42H83O10P.C16H36N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h39-40,43-44H,3-38H2,1-2H3,(H,47,48);5-16H2,1-4H3/q;+1/p-1
InChIKeyNDABNKZGYAVDOY-UHFFFAOYSA-M
MW1020.55 g/mol
LogP15.82
Rot. Bonds54

About 2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium

2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium (PubChem CID 71528140) has the molecular formula C58H118NO10P and a molecular weight of 1020.55 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium
PubChem CID71528140
Molecular FormulaC58H118NO10P
Molecular Weight1020.55 g/mol
Exact Mass1019.85
IUPAC Name2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C42H83O10P.C16H36N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h39-40,43-44H,3-38H2,1-2H3,(H,47,48);5-16H2,1-4H3/q;+1/p-1
InChIKeyNDABNKZGYAVDOY-UHFFFAOYSA-M
XLogP15.82
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds54
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.55
LogP ≤ 515.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] phosphate
CID 71296222
sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate
CID 23683491
sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate
CID 75228758
2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 171156742
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 71296223
disodium;[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 171920887
sodium 2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 162343472
disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane
CID 161188010
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 171042360
2,3-dihydroxypropyl [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
CID 140699960
[1-decanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate
CID 133030837

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium?
The IUPAC name of 2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium (CID 71528140) is 2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium.
What is the SMILES notation for 2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium?
The canonical SMILES for 2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium?
The InChIKey is NDABNKZGYAVDOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H83O10P.C16H36N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h39-40,43-44H,3-38H2,1-2H3,(H,47,48);5-16H2,1-4H3/q;+1/p-1.
What are the key properties of 2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium?
2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium has a molecular weight of 1020.55 g/mol, XLogP of 15.82, 54 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium is sourced from PubChem (CID 71528140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).