[3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium

C14H28NO5+ — CID 156962596

IUPAC[3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium
SMILESCCC(O)CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C14H27NO5/c1-5-11(16)7-6-8-14(19)20-12(9-13(17)18)10-15(2,3)4/h11-12,16H,5-10H2,1-4H3/p+1
InChIKeyJGYMSEVETFVRSO-UHFFFAOYSA-O
MW290.38 g/mol
LogP1.02
Rot. Bonds10

About [3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium (PubChem CID 156962596) has the molecular formula C14H28NO5+ and a molecular weight of 290.38 g/mol. Its IUPAC name is [3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium
PubChem CID156962596
Molecular FormulaC14H28NO5+
Molecular Weight290.38 g/mol
Exact Mass290.20
IUPAC Name[3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium
SMILESCCC(O)CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C14H27NO5/c1-5-11(16)7-6-8-14(19)20-12(9-13(17)18)10-15(2,3)4/h11-12,16H,5-10H2,1-4H3/p+1
InChIKeyJGYMSEVETFVRSO-UHFFFAOYSA-O
XLogP1.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium
CID 156962429
[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
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[3-carboxy-2-(11-methyltridecanoyloxy)propyl]-trimethylazanium
CID 156961011
[3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium
CID 156961600
[3-carboxy-2-(22-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961353
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium (CID 156962596) is [3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium is CCC(O)CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium?
The InChIKey is JGYMSEVETFVRSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H27NO5/c1-5-11(16)7-6-8-14(19)20-12(9-13(17)18)10-15(2,3)4/h11-12,16H,5-10H2,1-4H3/p+1.
What are the key properties of [3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium has a molecular weight of 290.38 g/mol, XLogP of 1.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 156962596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).