[2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C27H56NO6P — CID 10075413

IUPAC[2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCC/C=C/CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIInChI=1S/C27H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h15-16,27H,6-14,17-26H2,1-5H3/b16-15+
InChIKeyZSTLCIGSZZGSOP-FOCLMDBBSA-N
MW521.72 g/mol
LogP6.26
Rot. Bonds26

About [2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10075413) has the molecular formula C27H56NO6P and a molecular weight of 521.72 g/mol. Its IUPAC name is [2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10075413
Molecular FormulaC27H56NO6P
Molecular Weight521.72 g/mol
Exact Mass521.38
IUPAC Name[2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCC/C=C/CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIInChI=1S/C27H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h15-16,27H,6-14,17-26H2,1-5H3/b16-15+
InChIKeyZSTLCIGSZZGSOP-FOCLMDBBSA-N
XLogP6.26
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 56.26
H-Bond Donors ≤ 50
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'}

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Related Compounds

[(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87063222
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779422
[(2R)-2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779421
[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87063036
[2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165315724
[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165308773
[3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138260945
[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138118781
[3-docosoxy-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165322302
[3-decoxy-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165285762
[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138247801

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 10075413) is [2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCC/C=C/CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC.
What is the InChIKey of [2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZSTLCIGSZZGSOP-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h15-16,27H,6-14,17-26H2,1-5H3/b16-15+.
What are the key properties of [2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 521.72 g/mol, XLogP of 6.26, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10075413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).