[3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium

C13H24NO7+ — CID 156962590

IUPAC[3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)CC(O)CCC(=O)O
InChIInChI=1S/C13H23NO7/c1-14(2,3)8-10(7-12(18)19)21-13(20)6-9(15)4-5-11(16)17/h9-10,15H,4-8H2,1-3H3,(H-,16,17,18,19)/p+1
InChIKeyWXQCPIKDHISECD-UHFFFAOYSA-O
MW306.34 g/mol
LogP-0.31
Rot. Bonds10

About [3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium

[3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium (PubChem CID 156962590) has the molecular formula C13H24NO7+ and a molecular weight of 306.34 g/mol. Its IUPAC name is [3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium
PubChem CID156962590
Molecular FormulaC13H24NO7+
Molecular Weight306.34 g/mol
Exact Mass306.15
IUPAC Name[3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)CC(O)CCC(=O)O
InChIInChI=1S/C13H23NO7/c1-14(2,3)8-10(7-12(18)19)21-13(20)6-9(15)4-5-11(16)17/h9-10,15H,4-8H2,1-3H3,(H-,16,17,18,19)/p+1
InChIKeyWXQCPIKDHISECD-UHFFFAOYSA-O
XLogP-0.31
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium
CID 156960914
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
[3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium
CID 156961600
[3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium
CID 156962320
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623
[3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium
CID 156962596
[3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium
CID 156961765
[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium
CID 174950971
[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium
CID 169441627
[3-carboxy-2-(6-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 156962353
[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium
CID 156962429

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium (CID 156962590) is [3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OC(=O)CC(O)CCC(=O)O.
What is the InChIKey of [3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium?
The InChIKey is WXQCPIKDHISECD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23NO7/c1-14(2,3)8-10(7-12(18)19)21-13(20)6-9(15)4-5-11(16)17/h9-10,15H,4-8H2,1-3H3,(H-,16,17,18,19)/p+1.
What are the key properties of [3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium?
[3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium has a molecular weight of 306.34 g/mol, XLogP of -0.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium is sourced from PubChem (CID 156962590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).