2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane

C44H91NO8P+ — CID 176967710

IUPAC2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane
SMILESCC.CCCCCCCCCCCCCCC(C)C(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C(C)CCCCCCCCCCCCCC
InChIInChI=1S/C42H84NO8P.C2H6/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-38(3)41(44)48-36-40(37-50-52(46,47)49-35-34-43(5,6)7)51-42(45)39(4)33-31-29-27-25-23-21-19-17-15-13-11-9-2;1-2/h38-40H,8-37H2,1-7H3;1-2H3/p+1
InChIKeyUKAQRIGGOCUTJU-UHFFFAOYSA-O
MW793.18 g/mol
LogP12.76
Rot. Bonds38

About 2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane

2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane (PubChem CID 176967710) has the molecular formula C44H91NO8P+ and a molecular weight of 793.18 g/mol. Its IUPAC name is 2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane.

Molecular Properties

Compound Name2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane
PubChem CID176967710
Molecular FormulaC44H91NO8P+
Molecular Weight793.18 g/mol
Exact Mass792.65
IUPAC Name2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane
SMILESCC.CCCCCCCCCCCCCCC(C)C(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C(C)CCCCCCCCCCCCCC
InChIInChI=1S/C42H84NO8P.C2H6/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-38(3)41(44)48-36-40(37-50-52(46,47)49-35-34-43(5,6)7)51-42(45)39(4)33-31-29-27-25-23-21-19-17-15-13-11-9-2;1-2/h38-40H,8-37H2,1-7H3;1-2H3/p+1
InChIKeyUKAQRIGGOCUTJU-UHFFFAOYSA-O
XLogP12.76
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.18
LogP ≤ 512.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102014690
2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101071319
2-[[(2R)-2,3-bis(8-methylheptadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22885235
2-[[(2R)-3-hexadecanoyloxy-2-(2-propylpentanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 6918695
2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101047772
2-[[(2R)-2-hexadecanoyloxy-3-hexatriacontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313790
2-[[(2R)-2-dodecanoyloxy-3-nonanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397757
2-[hydroxy-(2-nonadecanoyloxy-3-nonanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 78384291
2-[[(2R)-3-henicosanoyloxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923414
2-[(3-henicosanoyloxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313653
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane?
The IUPAC name of 2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane (CID 176967710) is 2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane.
What is the SMILES notation for 2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane?
The canonical SMILES for 2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane is CC.CCCCCCCCCCCCCCC(C)C(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C(C)CCCCCCCCCCCCCC.
What is the InChIKey of 2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane?
The InChIKey is UKAQRIGGOCUTJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H84NO8P.C2H6/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-38(3)41(44)48-36-40(37-50-52(46,47)49-35-34-43(5,6)7)51-42(45)39(4)33-31-29-27-25-23-21-19-17-15-13-11-9-2;1-2/h38-40H,8-37H2,1-7H3;1-2H3/p+1.
What are the key properties of 2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane?
2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane has a molecular weight of 793.18 g/mol, XLogP of 12.76, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane is sourced from PubChem (CID 176967710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).