[3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium

C50H94NO7+ — CID 134780494

IUPAC[3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C50H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-48(52)57-45-46(44-56-43-42-47(50(54)55)51(3,4)5)58-49(53)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,46-47H,6-19,24-45H2,1-5H3/p+1/b22-20+,23-21+
InChIKeyYAEBZCQZNKGITO-DQPVQCHKSA-O
MW821.30 g/mol
LogP13.64
Rot. Bonds44

About [3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium

[3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium (PubChem CID 134780494) has the molecular formula C50H94NO7+ and a molecular weight of 821.30 g/mol. Its IUPAC name is [3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
PubChem CID134780494
Molecular FormulaC50H94NO7+
Molecular Weight821.30 g/mol
Exact Mass820.70
IUPAC Name[3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C50H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-48(52)57-45-46(44-56-43-42-47(50(54)55)51(3,4)5)58-49(53)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,46-47H,6-19,24-45H2,1-5H3/p+1/b22-20+,23-21+
InChIKeyYAEBZCQZNKGITO-DQPVQCHKSA-O
XLogP13.64
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.30
LogP ≤ 513.64
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 [3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?
The IUPAC name of [3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium (CID 134780494) is [3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium.
What is the SMILES notation for [3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?
The canonical SMILES for [3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium is CCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?
The InChIKey is YAEBZCQZNKGITO-DQPVQCHKSA-O. The full InChI is InChI=1S/C50H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-48(52)57-45-46(44-56-43-42-47(50(54)55)51(3,4)5)58-49(53)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,46-47H,6-19,24-45H2,1-5H3/p+1/b22-20+,23-21+.
What are the key properties of [3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?
[3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium has a molecular weight of 821.30 g/mol, XLogP of 13.64, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 134780494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).