[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium

C27H54NO5+ — CID 156962429

IUPAC[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium
SMILESCCCCCCCCC(O)CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C27H53NO5/c1-5-6-7-8-13-16-19-24(29)20-17-14-11-9-10-12-15-18-21-27(32)33-25(22-26(30)31)23-28(2,3)4/h24-25,29H,5-23H2,1-4H3/p+1
InChIKeySOEGPOBGNZUPLF-UHFFFAOYSA-O
MW472.73 g/mol
LogP6.09
Rot. Bonds23

About [3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium (PubChem CID 156962429) has the molecular formula C27H54NO5+ and a molecular weight of 472.73 g/mol. Its IUPAC name is [3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium
PubChem CID156962429
Molecular FormulaC27H54NO5+
Molecular Weight472.73 g/mol
Exact Mass472.40
IUPAC Name[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium
SMILESCCCCCCCCC(O)CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C27H53NO5/c1-5-6-7-8-13-16-19-24(29)20-17-14-11-9-10-12-15-18-21-27(32)33-25(22-26(30)31)23-28(2,3)4/h24-25,29H,5-23H2,1-4H3/p+1
InChIKeySOEGPOBGNZUPLF-UHFFFAOYSA-O
XLogP6.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.73
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-carboxy-2-(6-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 156962353
[3-carboxy-2-(6-hydroxypentadecanoyloxy)propyl]-trimethylazanium
CID 156962179
[3-carboxy-2-(12-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 53481633
[3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium
CID 156962320
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
[3-carboxy-2-(9-methylpentacosanoyloxy)propyl]-trimethylazanium
CID 156961385
[3-carboxy-2-(6-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961197

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium (CID 156962429) is [3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium is CCCCCCCCC(O)CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium?
The InChIKey is SOEGPOBGNZUPLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H53NO5/c1-5-6-7-8-13-16-19-24(29)20-17-14-11-9-10-12-15-18-21-27(32)33-25(22-26(30)31)23-28(2,3)4/h24-25,29H,5-23H2,1-4H3/p+1.
What are the key properties of [3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium has a molecular weight of 472.73 g/mol, XLogP of 6.09, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 156962429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).