trimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium

C9H20NO2+ — CID 46227555

IUPACtrimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium
SMILESC[C@@H]1CO[C@H](C[N+](C)(C)C)CO1
InChIInChI=1S/C9H20NO2/c1-8-6-12-9(7-11-8)5-10(2,3)4/h8-9H,5-7H2,1-4H3/q+1/t8-,9-/m1/s1
InChIKeyXXIOWTNNQMLLIA-RKDXNWHRSA-N
MW174.26 g/mol
LogP0.50
Rot. Bonds2

About trimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium

trimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium (PubChem CID 46227555) has the molecular formula C9H20NO2+ and a molecular weight of 174.26 g/mol. Its IUPAC name is trimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium.

Molecular Properties

Compound Nametrimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium
PubChem CID46227555
Molecular FormulaC9H20NO2+
Molecular Weight174.26 g/mol
Exact Mass174.15
IUPAC Nametrimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium
SMILESC[C@@H]1CO[C@H](C[N+](C)(C)C)CO1
InChIInChI=1S/C9H20NO2/c1-8-6-12-9(7-11-8)5-10(2,3)4/h8-9H,5-7H2,1-4H3/q+1/t8-,9-/m1/s1
InChIKeyXXIOWTNNQMLLIA-RKDXNWHRSA-N
XLogP0.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 50.50
H-Bond Donors ≤ 50
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 trimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium?
The IUPAC name of trimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium (CID 46227555) is trimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium.
What is the SMILES notation for trimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium?
The canonical SMILES for trimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium is C[C@@H]1CO[C@H](C[N+](C)(C)C)CO1.
What is the InChIKey of trimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium?
The InChIKey is XXIOWTNNQMLLIA-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H20NO2/c1-8-6-12-9(7-11-8)5-10(2,3)4/h8-9H,5-7H2,1-4H3/q+1/t8-,9-/m1/s1.
What are the key properties of trimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium?
trimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium has a molecular weight of 174.26 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium is sourced from PubChem (CID 46227555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).