2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C26H55NO6P+ — CID 123819232

IUPAC2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCC(OP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CO
InChIInChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(25(29)24-28)33-34(30,31)32-23-22-27(2,3)4/h12-13,25-26,28-29H,5-11,14-24H2,1-4H3/p+1/t25-,26?/m0/s1
InChIKeyLOKPOKWPERMQMB-PMCHYTPCSA-O
MW508.70 g/mol
LogP5.98
Rot. Bonds24

About 2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 123819232) has the molecular formula C26H55NO6P+ and a molecular weight of 508.70 g/mol. Its IUPAC name is 2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID123819232
Molecular FormulaC26H55NO6P+
Molecular Weight508.70 g/mol
Exact Mass508.38
IUPAC Name2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCC(OP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CO
InChIInChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(25(29)24-28)33-34(30,31)32-23-22-27(2,3)4/h12-13,25-26,28-29H,5-11,14-24H2,1-4H3/p+1/t25-,26?/m0/s1
InChIKeyLOKPOKWPERMQMB-PMCHYTPCSA-O
XLogP5.98
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

PC(P-18:1(9Z)/0:0)
CID 24779513
Oleylphosphocholine
CID 9932595
Erucylphosphocholine
CID 6439461
Elaidylphosphocholine
CID 14856193
1-(11Z-octadecenyl)-sn-glycero-3-phosphocholine
CID 21672239
1-(9Z-octadecenyl)-sn-glycero-3-phosphocholine
CID 24779510
[(2R)-2-hydroxy-3-[(Z)-octadec-3-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10553651
[(2R)-2-hydroxy-3-[(Z)-octadec-4-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10601711
Oleylphosphonocholine
CID 45266434
1-(11Z-hexadecenyl)-sn-glycero-3-phosphocholine
CID 24779503
[2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779512
2-[Docos-13-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 132550

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 123819232) is 2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCC=CCCCCCCCCC(OP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CO.
What is the InChIKey of 2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is LOKPOKWPERMQMB-PMCHYTPCSA-O. The full InChI is InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(25(29)24-28)33-34(30,31)32-23-22-27(2,3)4/h12-13,25-26,28-29H,5-11,14-24H2,1-4H3/p+1/t25-,26?/m0/s1.
What are the key properties of 2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 508.70 g/mol, XLogP of 5.98, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 123819232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).