[3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium

C27H52NO4+ — CID 138240086

IUPAC[3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C27H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3/p+1/b13-12+
InChIKeyPVOQPLSKYNZHOT-OUKQBFOZSA-O
MW454.72 g/mol
LogP6.90
Rot. Bonds22

About [3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium (PubChem CID 138240086) has the molecular formula C27H52NO4+ and a molecular weight of 454.72 g/mol. Its IUPAC name is [3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium
PubChem CID138240086
Molecular FormulaC27H52NO4+
Molecular Weight454.72 g/mol
Exact Mass454.39
IUPAC Name[3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C27H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3/p+1/b13-12+
InChIKeyPVOQPLSKYNZHOT-OUKQBFOZSA-O
XLogP6.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium (CID 138240086) is [3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium is CCCCCCCC/C=C/CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is PVOQPLSKYNZHOT-OUKQBFOZSA-O. The full InChI is InChI=1S/C27H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3/p+1/b13-12+.
What are the key properties of [3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium has a molecular weight of 454.72 g/mol, XLogP of 6.90, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 138240086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).