[3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium

C12H24NO4+ — CID 6426852

IUPAC[3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium
SMILESCC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/p+1
InChIKeyIGQBPDJNUXPEMT-UHFFFAOYSA-O
MW246.33 g/mol
LogP1.13
Rot. Bonds7

About [3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium (PubChem CID 6426852) has the molecular formula C12H24NO4+ and a molecular weight of 246.33 g/mol. Its IUPAC name is [3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium
PubChem CID6426852
Molecular FormulaC12H24NO4+
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Name[3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium
SMILESCC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/p+1
InChIKeyIGQBPDJNUXPEMT-UHFFFAOYSA-O
XLogP1.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methylbutanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium (CID 6426852) is [3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium is CC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium?
The InChIKey is IGQBPDJNUXPEMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/p+1.
What are the key properties of [3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium has a molecular weight of 246.33 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 6426852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).