[1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium

C58H112NO7+ — CID 134726573

IUPAC[1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H111NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-32-34-36-38-40-42-44-46-48-56(60)65-53-54(52-64-51-50-55(58(62)63)59(3,4)5)66-57(61)49-47-45-43-41-39-37-35-33-30-25-23-21-19-17-15-13-11-9-7-2/h29,31,54-55H,6-28,30,32-53H2,1-5H3/p+1/b31-29+
InChIKeyDGINMGUDRWQPBM-OWWNRXNESA-O
MW935.53 g/mol
LogP16.99
Rot. Bonds53

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

[1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134726573) has the molecular formula C58H112NO7+ and a molecular weight of 935.53 g/mol. Its IUPAC name is [1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
PubChem CID134726573
Molecular FormulaC58H112NO7+
Molecular Weight935.53 g/mol
Exact Mass934.84
IUPAC Name[1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H111NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-32-34-36-38-40-42-44-46-48-56(60)65-53-54(52-64-51-50-55(58(62)63)59(3,4)5)66-57(61)49-47-45-43-41-39-37-35-33-30-25-23-21-19-17-15-13-11-9-7-2/h29,31,54-55H,6-28,30,32-53H2,1-5H3/p+1/b31-29+
InChIKeyDGINMGUDRWQPBM-OWWNRXNESA-O
XLogP16.99
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.53
LogP ≤ 516.99
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-[(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
[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-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 134726573) is [1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium is CCCCCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium?
The InChIKey is DGINMGUDRWQPBM-OWWNRXNESA-O. The full InChI is InChI=1S/C58H111NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-32-34-36-38-40-42-44-46-48-56(60)65-53-54(52-64-51-50-55(58(62)63)59(3,4)5)66-57(61)49-47-45-43-41-39-37-35-33-30-25-23-21-19-17-15-13-11-9-7-2/h29,31,54-55H,6-28,30,32-53H2,1-5H3/p+1/b31-29+.
What are the key properties of [1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium?
[1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 935.53 g/mol, XLogP of 16.99, 53 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134726573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).