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

C15H28NO6+ — CID 156961449

IUPAC[3-carboxy-2-(5-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium
SMILESCC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)CC(C)C(=O)O
InChIInChI=1S/C15H27NO6/c1-10(6-11(2)15(20)21)7-14(19)22-12(8-13(17)18)9-16(3,4)5/h10-12H,6-9H2,1-5H3,(H-,17,18,20,21)/p+1
InChIKeyJFXWZSVUUWOSTJ-UHFFFAOYSA-O
MW318.39 g/mol
LogP1.22
Rot. Bonds10

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

[3-carboxy-2-(5-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium (PubChem CID 156961449) has the molecular formula C15H28NO6+ and a molecular weight of 318.39 g/mol. Its IUPAC name is [3-carboxy-2-(5-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(5-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium
PubChem CID156961449
Molecular FormulaC15H28NO6+
Molecular Weight318.39 g/mol
Exact Mass318.19
IUPAC Name[3-carboxy-2-(5-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium
SMILESCC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)CC(C)C(=O)O
InChIInChI=1S/C15H27NO6/c1-10(6-11(2)15(20)21)7-14(19)22-12(8-13(17)18)9-16(3,4)5/h10-12H,6-9H2,1-5H3,(H-,17,18,20,21)/p+1
InChIKeyJFXWZSVUUWOSTJ-UHFFFAOYSA-O
XLogP1.22
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.22
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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Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(5-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(5-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium (CID 156961449) is [3-carboxy-2-(5-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(5-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(5-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium is CC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)CC(C)C(=O)O.
What is the InChIKey of [3-carboxy-2-(5-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium?
The InChIKey is JFXWZSVUUWOSTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H27NO6/c1-10(6-11(2)15(20)21)7-14(19)22-12(8-13(17)18)9-16(3,4)5/h10-12H,6-9H2,1-5H3,(H-,17,18,20,21)/p+1.
What are the key properties of [3-carboxy-2-(5-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium?
[3-carboxy-2-(5-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium has a molecular weight of 318.39 g/mol, XLogP of 1.22, 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-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium is sourced from PubChem (CID 156961449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).