2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C51H101NO7P+ — CID 165247316

IUPAC2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C51H100NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-32-21-19-17-15-13-11-9-7-2/h13,15,19,21,50H,6-12,14,16-18,20,22-49H2,1-5H3/p+1/b15-13-,21-19-
InChIKeyLFAOMDNKRJTHIA-RYKNKZFFSA-O
MW871.34 g/mol
LogP15.56
Rot. Bonds48

About 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165247316) has the molecular formula C51H101NO7P+ and a molecular weight of 871.34 g/mol. Its IUPAC name is 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID165247316
Molecular FormulaC51H101NO7P+
Molecular Weight871.34 g/mol
Exact Mass870.73
IUPAC Name2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C51H100NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-32-21-19-17-15-13-11-9-7-2/h13,15,19,21,50H,6-12,14,16-18,20,22-49H2,1-5H3/p+1/b15-13-,21-19-
InChIKeyLFAOMDNKRJTHIA-RYKNKZFFSA-O
XLogP15.56
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.34
LogP ≤ 515.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-docosanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165289195
2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165223010
2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165220612
2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165302974
2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165300400
2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165181711
2-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 53481736
2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138166227
2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165205395
2-[[2-decanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165196829
2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138144109
2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-docosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165258864

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165247316) is 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is LFAOMDNKRJTHIA-RYKNKZFFSA-O. The full InChI is InChI=1S/C51H100NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-32-21-19-17-15-13-11-9-7-2/h13,15,19,21,50H,6-12,14,16-18,20,22-49H2,1-5H3/p+1/b15-13-,21-19-.
What are the key properties of 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 871.34 g/mol, XLogP of 15.56, 48 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165247316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).