2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

C26H55NO7P+ — CID 88691775

IUPAC2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)OCC
InChIInChI=1S/C26H54NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(34-26(28)31-7-2)24-33-35(29,30)32-23-22-27(3,4)5/h25H,6-24H2,1-5H3/p+1
InChIKeyHZPHHKIDJPRRTI-UHFFFAOYSA-O
MW524.70 g/mol
LogP7.24
Rot. Bonds24

About 2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 88691775) has the molecular formula C26H55NO7P+ and a molecular weight of 524.70 g/mol. Its IUPAC name is 2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID88691775
Molecular FormulaC26H55NO7P+
Molecular Weight524.70 g/mol
Exact Mass524.37
IUPAC Name2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)OCC
InChIInChI=1S/C26H54NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(34-26(28)31-7-2)24-33-35(29,30)32-23-22-27(3,4)5/h25H,6-24H2,1-5H3/p+1
InChIKeyHZPHHKIDJPRRTI-UHFFFAOYSA-O
XLogP7.24
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 57.24
H-Bond Donors ≤ 51
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-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane
CID 176967710
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)-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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (CID 88691775) is 2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)OCC.
What is the InChIKey of 2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is HZPHHKIDJPRRTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H54NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(34-26(28)31-7-2)24-33-35(29,30)32-23-22-27(3,4)5/h25H,6-24H2,1-5H3/p+1.
What are the key properties of 2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 524.70 g/mol, XLogP of 7.24, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 88691775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).