(3-hydroxy-3-methylbutyl)-trimethylazanium bromide

C8H20BrNO — CID 71333434

IUPAC(3-hydroxy-3-methylbutyl)-trimethylazanium bromide
SMILESCC(C)(O)CC[N+](C)(C)C.[Br-]
InChIInChI=1S/C8H20NO.BrH/c1-8(2,10)6-7-9(3,4)5;/h10H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyNDWRZTKVRAUGOM-UHFFFAOYSA-M
MW226.16 g/mol
LogP-2.14
Rot. Bonds3

About (3-hydroxy-3-methylbutyl)-trimethylazanium bromide

(3-hydroxy-3-methylbutyl)-trimethylazanium bromide (PubChem CID 71333434) has the molecular formula C8H20BrNO and a molecular weight of 226.16 g/mol. Its IUPAC name is (3-hydroxy-3-methylbutyl)-trimethylazanium bromide.

Molecular Properties

Compound Name(3-hydroxy-3-methylbutyl)-trimethylazanium bromide
PubChem CID71333434
Molecular FormulaC8H20BrNO
Molecular Weight226.16 g/mol
Exact Mass225.07
IUPAC Name(3-hydroxy-3-methylbutyl)-trimethylazanium bromide
SMILESCC(C)(O)CC[N+](C)(C)C.[Br-]
InChIInChI=1S/C8H20NO.BrH/c1-8(2,10)6-7-9(3,4)5;/h10H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyNDWRZTKVRAUGOM-UHFFFAOYSA-M
XLogP-2.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 5-2.14
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 (3-hydroxy-3-methylbutyl)-trimethylazanium bromide?
The IUPAC name of (3-hydroxy-3-methylbutyl)-trimethylazanium bromide (CID 71333434) is (3-hydroxy-3-methylbutyl)-trimethylazanium bromide.
What is the SMILES notation for (3-hydroxy-3-methylbutyl)-trimethylazanium bromide?
The canonical SMILES for (3-hydroxy-3-methylbutyl)-trimethylazanium bromide is CC(C)(O)CC[N+](C)(C)C.[Br-].
What is the InChIKey of (3-hydroxy-3-methylbutyl)-trimethylazanium bromide?
The InChIKey is NDWRZTKVRAUGOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20NO.BrH/c1-8(2,10)6-7-9(3,4)5;/h10H,6-7H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (3-hydroxy-3-methylbutyl)-trimethylazanium bromide?
(3-hydroxy-3-methylbutyl)-trimethylazanium bromide has a molecular weight of 226.16 g/mol, XLogP of -2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylbutyl)-trimethylazanium bromide is sourced from PubChem (CID 71333434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).