[2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium

C23H44NO5+ — CID 154408562

IUPAC[2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium
SMILESCCCCCCCCCCCCCC(=O)C=C(O)C(O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-21(26)23(29,18-22(27)28)19-24(2,3)4/h17,29H,5-16,18-19H2,1-4H3,(H-,25,26,27,28)/p+1
InChIKeyOUOPKEXCEAMMGB-UHFFFAOYSA-O
MW414.61 g/mol
LogP4.61
Rot. Bonds18

About [2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium

[2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium (PubChem CID 154408562) has the molecular formula C23H44NO5+ and a molecular weight of 414.61 g/mol. Its IUPAC name is [2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium
PubChem CID154408562
Molecular FormulaC23H44NO5+
Molecular Weight414.61 g/mol
Exact Mass414.32
IUPAC Name[2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium
SMILESCCCCCCCCCCCCCC(=O)C=C(O)C(O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-21(26)23(29,18-22(27)28)19-24(2,3)4/h17,29H,5-16,18-19H2,1-4H3,(H-,25,26,27,28)/p+1
InChIKeyOUOPKEXCEAMMGB-UHFFFAOYSA-O
XLogP4.61
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
CID 153367392
[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
CID 155797564
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium
CID 176905409
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
2-hydroxypropane-1,2,3-tricarboxylic acid;octane;zinc
CID 175369436
2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride
CID 173362229
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
dipotassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetracosan-1-ol
CID 175149291
(Z)-7-hydroxyhexacos-7-en-9-one
CID 122377980
(Z)-11-hydroxynonadec-10-en-9-one
CID 58983053
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid
CID 162001356

Frequently Asked Questions

What is the IUPAC name of [2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium?
The IUPAC name of [2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium (CID 154408562) is [2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium.
What is the SMILES notation for [2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium?
The canonical SMILES for [2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium is CCCCCCCCCCCCCC(=O)C=C(O)C(O)(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium?
The InChIKey is OUOPKEXCEAMMGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-21(26)23(29,18-22(27)28)19-24(2,3)4/h17,29H,5-16,18-19H2,1-4H3,(H-,25,26,27,28)/p+1.
What are the key properties of [2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium?
[2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium has a molecular weight of 414.61 g/mol, XLogP of 4.61, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium is sourced from PubChem (CID 154408562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).