[1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium

C28H54NO6+ — CID 138155638

IUPAC[1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C28H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)35-24-25(30)23-34-22-21-26(28(32)33)29(2,3)4/h12-13,25-26,30H,5-11,14-24H2,1-4H3/p+1/b13-12-
InChIKeyFTLDFSGPEPRILR-SEYXRHQNSA-O
MW500.74 g/mol
LogP5.49
Rot. Bonds24

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

[1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 138155638) has the molecular formula C28H54NO6+ and a molecular weight of 500.74 g/mol. Its IUPAC name is [1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
PubChem CID138155638
Molecular FormulaC28H54NO6+
Molecular Weight500.74 g/mol
Exact Mass500.39
IUPAC Name[1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C28H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)35-24-25(30)23-34-22-21-26(28(32)33)29(2,3)4/h12-13,25-26,30H,5-11,14-24H2,1-4H3/p+1/b13-12-
InChIKeyFTLDFSGPEPRILR-SEYXRHQNSA-O
XLogP5.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.74
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
CID 138175540
[1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138148551
[1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
CID 134719034
[1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium
CID 133017406
[1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
CID 134726383
4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134762467
[1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
CID 134723159
[1-carboxy-3-[2-[(E)-icos-11-enoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134776910
[3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
CID 134780494
[1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium
CID 134762161
[3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
CID 138302281
[1-carboxy-3-[3-[(E)-heptadec-7-enoyl]oxy-2-tetracosanoyloxypropoxy]propyl]-trimethylazanium
CID 134767752

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 138155638) is [1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?
The InChIKey is FTLDFSGPEPRILR-SEYXRHQNSA-O. The full InChI is InChI=1S/C28H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)35-24-25(30)23-34-22-21-26(28(32)33)29(2,3)4/h12-13,25-26,30H,5-11,14-24H2,1-4H3/p+1/b13-12-.
What are the key properties of [1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?
[1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 500.74 g/mol, XLogP of 5.49, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 138155638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).