2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate

C43H79ClNO10PS — CID 10748191

IUPAC2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(Cl)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C36H72ClNO7P.C7H8O3S/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(39)42-32-34(33-44-46(37,41)43-31-30-38(3,4)5)45-36(40)29-27-25-23-21-19-17-15-13-11-9-7-2;1-6-2-4-7(5-3-6)11(8,9)10/h34H,6-33H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t34-,46?;/m1./s1
InChIKeyQRKUXQLSPKMYTC-GULOESSMSA-M
MW868.60 g/mol
LogP11.83
Rot. Bonds35

About 2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate

2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate (PubChem CID 10748191) has the molecular formula C43H79ClNO10PS and a molecular weight of 868.60 g/mol. Its IUPAC name is 2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate
PubChem CID10748191
Molecular FormulaC43H79ClNO10PS
Molecular Weight868.60 g/mol
Exact Mass867.49
IUPAC Name2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(Cl)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C36H72ClNO7P.C7H8O3S/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(39)42-32-34(33-44-46(37,41)43-31-30-38(3,4)5)45-36(40)29-27-25-23-21-19-17-15-13-11-9-7-2;1-6-2-4-7(5-3-6)11(8,9)10/h34H,6-33H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t34-,46?;/m1./s1
InChIKeyQRKUXQLSPKMYTC-GULOESSMSA-M
XLogP11.83
TPSA145.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.60
LogP ≤ 511.83
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate with MolForge

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Related Compounds

2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 100978524
tris(2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium);phosphate
CID 157454298
2-[[(2S)-3-docosanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134742731
2-[(3-decanoyloxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78383989
2-[hydroxy-(2-tricosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 78384001
2-[hydroxy-[(2R)-2-octadecanoyloxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313728
2-[hydroxy-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of 2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate (CID 10748191) is 2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(Cl)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate?
The InChIKey is QRKUXQLSPKMYTC-GULOESSMSA-M. The full InChI is InChI=1S/C36H72ClNO7P.C7H8O3S/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(39)42-32-34(33-44-46(37,41)43-31-30-38(3,4)5)45-36(40)29-27-25-23-21-19-17-15-13-11-9-7-2;1-6-2-4-7(5-3-6)11(8,9)10/h34H,6-33H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t34-,46?;/m1./s1.
What are the key properties of 2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate?
2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate has a molecular weight of 868.60 g/mol, XLogP of 11.83, 35 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 10748191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).