[1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium

C49H94NO7+ — CID 134762161

IUPAC[1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C49H93NO7/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-47(51)56-44-45(43-55-42-41-46(49(53)54)50(3,4)5)57-48(52)40-38-36-34-31-17-15-13-11-9-7-2/h25-26,45-46H,6-24,27-44H2,1-5H3/p+1/b26-25+
InChIKeyQSZCUWMVDQODTC-OCEACIFDSA-O
MW809.29 g/mol
LogP13.48
Rot. Bonds44

About [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium (PubChem CID 134762161) has the molecular formula C49H94NO7+ and a molecular weight of 809.29 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium
PubChem CID134762161
Molecular FormulaC49H94NO7+
Molecular Weight809.29 g/mol
Exact Mass808.70
IUPAC Name[1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C49H93NO7/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-47(51)56-44-45(43-55-42-41-46(49(53)54)50(3,4)5)57-48(52)40-38-36-34-31-17-15-13-11-9-7-2/h25-26,45-46H,6-24,27-44H2,1-5H3/p+1/b26-25+
InChIKeyQSZCUWMVDQODTC-OCEACIFDSA-O
XLogP13.48
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.29
LogP ≤ 513.48
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-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium
CID 138146052
[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

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium (CID 134762161) is [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium is CCCCCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium?
The InChIKey is QSZCUWMVDQODTC-OCEACIFDSA-O. The full InChI is InChI=1S/C49H93NO7/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-47(51)56-44-45(43-55-42-41-46(49(53)54)50(3,4)5)57-48(52)40-38-36-34-31-17-15-13-11-9-7-2/h25-26,45-46H,6-24,27-44H2,1-5H3/p+1/b26-25+.
What are the key properties of [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium?
[1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium has a molecular weight of 809.29 g/mol, XLogP of 13.48, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134762161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).