2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C35H69NO7P+ — CID 165302974

IUPAC2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
InChIInChI=1S/C35H68NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36(3,4)5)43-35(37)28-26-24-22-13-11-9-7-2/h12,14,16-17,34H,6-11,13,15,18-33H2,1-5H3/p+1/b14-12-,17-16-
InChIKeyULARZDAEAGGLIL-LEGDJLHISA-O
MW646.91 g/mol
LogP9.32
Rot. Bonds32

About 2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165302974) has the molecular formula C35H69NO7P+ and a molecular weight of 646.91 g/mol. Its IUPAC name is 2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID165302974
Molecular FormulaC35H69NO7P+
Molecular Weight646.91 g/mol
Exact Mass646.48
IUPAC Name2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
InChIInChI=1S/C35H68NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36(3,4)5)43-35(37)28-26-24-22-13-11-9-7-2/h12,14,16-17,34H,6-11,13,15,18-33H2,1-5H3/p+1/b14-12-,17-16-
InChIKeyULARZDAEAGGLIL-LEGDJLHISA-O
XLogP9.32
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 59.32
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-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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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-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165247316
2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165220612
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-hexadecanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165316353
2-[[3-henicosoxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165190722
2-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165193307
2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165194966
2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138201854
2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165245772

Frequently Asked Questions

What is the IUPAC name of 2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165302974) is 2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC.
What is the InChIKey of 2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ULARZDAEAGGLIL-LEGDJLHISA-O. The full InChI is InChI=1S/C35H68NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36(3,4)5)43-35(37)28-26-24-22-13-11-9-7-2/h12,14,16-17,34H,6-11,13,15,18-33H2,1-5H3/p+1/b14-12-,17-16-.
What are the key properties of 2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 646.91 g/mol, XLogP of 9.32, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-decanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165302974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).