[1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium

C52H100NO7+ — CID 138146052

IUPAC[1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H99NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-50(54)59-47-48(46-58-45-44-49(52(56)57)53(3,4)5)60-51(55)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h21,28,48-49H,6-20,22-27,29-47H2,1-5H3/p+1/b28-21-
InChIKeyDPOABLOMSRRJNY-HFTWOUSFSA-O
MW851.37 g/mol
LogP14.65
Rot. Bonds47

About [1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium (PubChem CID 138146052) has the molecular formula C52H100NO7+ and a molecular weight of 851.37 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium
PubChem CID138146052
Molecular FormulaC52H100NO7+
Molecular Weight851.37 g/mol
Exact Mass850.75
IUPAC Name[1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H99NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-50(54)59-47-48(46-58-45-44-49(52(56)57)53(3,4)5)60-51(55)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h21,28,48-49H,6-20,22-27,29-47H2,1-5H3/p+1/b28-21-
InChIKeyDPOABLOMSRRJNY-HFTWOUSFSA-O
XLogP14.65
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.37
LogP ≤ 514.65
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134726573
[1-carboxy-3-[2-hexadecanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134746084
[1-carboxy-3-[3-pentacosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138273703
[1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134775738
[1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134732063
[1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134722979
[1-carboxy-3-[2-hexadecanoyloxy-3-[(E)-icos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134767387
[1-carboxy-3-[3-[(E)-octadec-11-enoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium
CID 134773596
[1-carboxy-3-[3-[(E)-heptadec-7-enoyl]oxy-2-tetracosanoyloxypropoxy]propyl]-trimethylazanium
CID 134767752
[1-carboxy-3-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138198722
[1-carboxy-3-[2-[(E)-henicos-9-enoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134751344
[1-carboxy-3-[2-[(Z)-henicos-11-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium
CID 138234624

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium (CID 138146052) is [1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium?
The InChIKey is DPOABLOMSRRJNY-HFTWOUSFSA-O. The full InChI is InChI=1S/C52H99NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-50(54)59-47-48(46-58-45-44-49(52(56)57)53(3,4)5)60-51(55)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h21,28,48-49H,6-20,22-27,29-47H2,1-5H3/p+1/b28-21-.
What are the key properties of [1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium?
[1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium has a molecular weight of 851.37 g/mol, XLogP of 14.65, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 138146052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).