[2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium

C11H25N2O2+ — CID 23539959

IUPAC[2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium
SMILESCCC(C)C(=O)NCC(O)C[N+](C)(C)C
InChIInChI=1S/C11H24N2O2/c1-6-9(2)11(15)12-7-10(14)8-13(3,4)5/h9-10,14H,6-8H2,1-5H3/p+1
InChIKeyCWNUSCRVSXEOOW-UHFFFAOYSA-O
MW217.33 g/mol
LogP0.22
Rot. Bonds6

About [2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium

[2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium (PubChem CID 23539959) has the molecular formula C11H25N2O2+ and a molecular weight of 217.33 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium
PubChem CID23539959
Molecular FormulaC11H25N2O2+
Molecular Weight217.33 g/mol
Exact Mass217.19
IUPAC Name[2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium
SMILESCCC(C)C(=O)NCC(O)C[N+](C)(C)C
InChIInChI=1S/C11H24N2O2/c1-6-9(2)11(15)12-7-10(14)8-13(3,4)5/h9-10,14H,6-8H2,1-5H3/p+1
InChIKeyCWNUSCRVSXEOOW-UHFFFAOYSA-O
XLogP0.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium?
The IUPAC name of [2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium (CID 23539959) is [2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium.
What is the SMILES notation for [2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium?
The canonical SMILES for [2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium is CCC(C)C(=O)NCC(O)C[N+](C)(C)C.
What is the InChIKey of [2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium?
The InChIKey is CWNUSCRVSXEOOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H24N2O2/c1-6-9(2)11(15)12-7-10(14)8-13(3,4)5/h9-10,14H,6-8H2,1-5H3/p+1.
What are the key properties of [2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium?
[2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium has a molecular weight of 217.33 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylbutanoylamino)propyl]-trimethylazanium is sourced from PubChem (CID 23539959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).