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

C31H61NO7P+ — CID 165223010

IUPAC2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
InChIInChI=1S/C31H60NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-26-36-28-30(39-31(33)24-22-9-7-2)29-38-40(34,35)37-27-25-32(3,4)5/h11-12,14-15,30H,6-10,13,16-29H2,1-5H3/p+1/b12-11-,15-14-
InChIKeyHMSNQQZMABNKIQ-HDXUUTQWSA-O
MW590.80 g/mol
LogP7.76
Rot. Bonds28

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

2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165223010) has the molecular formula C31H61NO7P+ and a molecular weight of 590.80 g/mol. Its IUPAC name is 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID165223010
Molecular FormulaC31H61NO7P+
Molecular Weight590.80 g/mol
Exact Mass590.42
IUPAC Name2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
InChIInChI=1S/C31H60NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-26-36-28-30(39-31(33)24-22-9-7-2)29-38-40(34,35)37-27-25-32(3,4)5/h11-12,14-15,30H,6-10,13,16-29H2,1-5H3/p+1/b12-11-,15-14-
InChIKeyHMSNQQZMABNKIQ-HDXUUTQWSA-O
XLogP7.76
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 57.76
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-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-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-[[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-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-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165303897

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165223010) is 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC.
What is the InChIKey of 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is HMSNQQZMABNKIQ-HDXUUTQWSA-O. The full InChI is InChI=1S/C31H60NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-26-36-28-30(39-31(33)24-22-9-7-2)29-38-40(34,35)37-27-25-32(3,4)5/h11-12,14-15,30H,6-10,13,16-29H2,1-5H3/p+1/b12-11-,15-14-.
What are the key properties of 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 590.80 g/mol, XLogP of 7.76, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165223010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).