[(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium

C9H20NO2+ — CID 102138015

IUPAC[(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium
SMILESC[C@H]1C[C@H](O)[C@H](C[N+](C)(C)C)O1
InChIInChI=1S/C9H20NO2/c1-7-5-8(11)9(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9-/m0/s1
InChIKeyBFHBGSHLIWJYIK-CIUDSAMLSA-N
MW174.26 g/mol
LogP0.23
Rot. Bonds2

About [(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium

[(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium (PubChem CID 102138015) has the molecular formula C9H20NO2+ and a molecular weight of 174.26 g/mol. Its IUPAC name is [(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium.

Molecular Properties

Compound Name[(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium
PubChem CID102138015
Molecular FormulaC9H20NO2+
Molecular Weight174.26 g/mol
Exact Mass174.15
IUPAC Name[(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium
SMILESC[C@H]1C[C@H](O)[C@H](C[N+](C)(C)C)O1
InChIInChI=1S/C9H20NO2/c1-7-5-8(11)9(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9-/m0/s1
InChIKeyBFHBGSHLIWJYIK-CIUDSAMLSA-N
XLogP0.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 50.23
H-Bond Donors ≤ 51
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 [(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium?
The IUPAC name of [(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium (CID 102138015) is [(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium.
What is the SMILES notation for [(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium?
The canonical SMILES for [(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium is C[C@H]1C[C@H](O)[C@H](C[N+](C)(C)C)O1.
What is the InChIKey of [(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium?
The InChIKey is BFHBGSHLIWJYIK-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H20NO2/c1-7-5-8(11)9(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9-/m0/s1.
What are the key properties of [(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium?
[(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium has a molecular weight of 174.26 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium is sourced from PubChem (CID 102138015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).