2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

C21H45NO4P+ — CID 85060320

IUPAC2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC=CCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C21H44NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h8-9H,5-7,10-21H2,1-4H3/p+1
InChIKeyGCHPYNMSEKKWJG-UHFFFAOYSA-O
MW406.57 g/mol
LogP6.08
Rot. Bonds19

About 2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 85060320) has the molecular formula C21H45NO4P+ and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID85060320
Molecular FormulaC21H45NO4P+
Molecular Weight406.57 g/mol
Exact Mass406.31
IUPAC Name2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC=CCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C21H44NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h8-9H,5-7,10-21H2,1-4H3/p+1
InChIKeyGCHPYNMSEKKWJG-UHFFFAOYSA-O
XLogP6.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium
CID 91176227
2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87062004
2-[[(E)-dec-1-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11573327
2-[hydroxy(non-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87338323
2-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329
2-[hydroxy-[(2R)-2-methoxy-3-tetracos-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 90983675
2-[hydroxy-[(2R)-2-methoxy-3-nonadec-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91478791
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
2-[[(2S)-1-[(5Z,17Z)-docosa-5,17-dienoxy]-3-methoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87063081

Frequently Asked Questions

What is the IUPAC name of 2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (CID 85060320) is 2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is CCCCC=CCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is GCHPYNMSEKKWJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H44NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h8-9H,5-7,10-21H2,1-4H3/p+1.
What are the key properties of 2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 406.57 g/mol, XLogP of 6.08, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 85060320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).