butyl(trimethyl)azanium;2,2-dimethylpropanoic acid

C12H28NO2+ — CID 87748781

IUPACbutyl(trimethyl)azanium;2,2-dimethylpropanoic acid
SMILESCC(C)(C)C(=O)O.CCCC[N+](C)(C)C
InChIInChI=1S/C7H18N.C5H10O2/c1-5-6-7-8(2,3)4;1-5(2,3)4(6)7/h5-7H2,1-4H3;1-3H3,(H,6,7)/q+1;
InChIKeyFJLHYMJSRJYWQE-UHFFFAOYSA-N
MW218.36 g/mol
LogP2.61
Rot. Bonds3

About butyl(trimethyl)azanium;2,2-dimethylpropanoic acid

butyl(trimethyl)azanium;2,2-dimethylpropanoic acid (PubChem CID 87748781) has the molecular formula C12H28NO2+ and a molecular weight of 218.36 g/mol. Its IUPAC name is butyl(trimethyl)azanium;2,2-dimethylpropanoic acid.

Molecular Properties

Compound Namebutyl(trimethyl)azanium;2,2-dimethylpropanoic acid
PubChem CID87748781
Molecular FormulaC12H28NO2+
Molecular Weight218.36 g/mol
Exact Mass218.21
IUPAC Namebutyl(trimethyl)azanium;2,2-dimethylpropanoic acid
SMILESCC(C)(C)C(=O)O.CCCC[N+](C)(C)C
InChIInChI=1S/C7H18N.C5H10O2/c1-5-6-7-8(2,3)4;1-5(2,3)4(6)7/h5-7H2,1-4H3;1-3H3,(H,6,7)/q+1;
InChIKeyFJLHYMJSRJYWQE-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 butyl(trimethyl)azanium;2,2-dimethylpropanoic acid?
The IUPAC name of butyl(trimethyl)azanium;2,2-dimethylpropanoic acid (CID 87748781) is butyl(trimethyl)azanium;2,2-dimethylpropanoic acid.
What is the SMILES notation for butyl(trimethyl)azanium;2,2-dimethylpropanoic acid?
The canonical SMILES for butyl(trimethyl)azanium;2,2-dimethylpropanoic acid is CC(C)(C)C(=O)O.CCCC[N+](C)(C)C.
What is the InChIKey of butyl(trimethyl)azanium;2,2-dimethylpropanoic acid?
The InChIKey is FJLHYMJSRJYWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N.C5H10O2/c1-5-6-7-8(2,3)4;1-5(2,3)4(6)7/h5-7H2,1-4H3;1-3H3,(H,6,7)/q+1;.
What are the key properties of butyl(trimethyl)azanium;2,2-dimethylpropanoic acid?
butyl(trimethyl)azanium;2,2-dimethylpropanoic acid has a molecular weight of 218.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(trimethyl)azanium;2,2-dimethylpropanoic acid is sourced from PubChem (CID 87748781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).