(3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate

C9H23NO5S — CID 157250769

IUPAC(3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate
SMILESCC(C)(CO)C[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C8H20NO.CH4O4S/c1-8(2,7-10)6-9(3,4)5;1-5-6(2,3)4/h10H,6-7H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyAWHURGKZFXBFKT-UHFFFAOYSA-M
MW257.35 g/mol
LogP-0.20
Rot. Bonds4

About (3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate

(3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate (PubChem CID 157250769) has the molecular formula C9H23NO5S and a molecular weight of 257.35 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate
PubChem CID157250769
Molecular FormulaC9H23NO5S
Molecular Weight257.35 g/mol
Exact Mass257.13
IUPAC Name(3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate
SMILESCC(C)(CO)C[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C8H20NO.CH4O4S/c1-8(2,7-10)6-9(3,4)5;1-5-6(2,3)4/h10H,6-7H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyAWHURGKZFXBFKT-UHFFFAOYSA-M
XLogP-0.20
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate (CID 157250769) is (3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate is CC(C)(CO)C[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate?
The InChIKey is AWHURGKZFXBFKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20NO.CH4O4S/c1-8(2,7-10)6-9(3,4)5;1-5-6(2,3)4/h10H,6-7H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of (3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate?
(3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate has a molecular weight of 257.35 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate is sourced from PubChem (CID 157250769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).