trimethyl(3-oxobutyl)azanium;hydrobromide

C7H17BrNO+ — CID 126960673

IUPACtrimethyl(3-oxobutyl)azanium;hydrobromide
SMILESBr.CC(=O)CC[N+](C)(C)C
InChIInChI=1S/C7H16NO.BrH/c1-7(9)5-6-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;
InChIKeyIBSQVRUCCNJFHN-UHFFFAOYSA-N
MW211.12 g/mol
LogP1.25
Rot. Bonds3

About trimethyl(3-oxobutyl)azanium;hydrobromide

trimethyl(3-oxobutyl)azanium;hydrobromide (PubChem CID 126960673) has the molecular formula C7H17BrNO+ and a molecular weight of 211.12 g/mol. Its IUPAC name is trimethyl(3-oxobutyl)azanium;hydrobromide.

Molecular Properties

Compound Nametrimethyl(3-oxobutyl)azanium;hydrobromide
PubChem CID126960673
Molecular FormulaC7H17BrNO+
Molecular Weight211.12 g/mol
Exact Mass210.05
IUPAC Nametrimethyl(3-oxobutyl)azanium;hydrobromide
SMILESBr.CC(=O)CC[N+](C)(C)C
InChIInChI=1S/C7H16NO.BrH/c1-7(9)5-6-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;
InChIKeyIBSQVRUCCNJFHN-UHFFFAOYSA-N
XLogP1.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.12
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze trimethyl(3-oxobutyl)azanium;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate
CID 87096007
hexane-2,5-dione
CID 8035
trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium
CID 19367479
dimethyl-(3-oxobutyl)-(3-oxopropyl)azanium;methane
CID 162204200
ethyl-dimethyl-(4-oxopentyl)azanium
CID 88869769
hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride
CID 175196322
acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride
CID 174421202
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
6-carboxyhexyl(trimethyl)azanium
CID 70691026
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747

Frequently Asked Questions

What is the IUPAC name of trimethyl(3-oxobutyl)azanium;hydrobromide?
The IUPAC name of trimethyl(3-oxobutyl)azanium;hydrobromide (CID 126960673) is trimethyl(3-oxobutyl)azanium;hydrobromide.
What is the SMILES notation for trimethyl(3-oxobutyl)azanium;hydrobromide?
The canonical SMILES for trimethyl(3-oxobutyl)azanium;hydrobromide is Br.CC(=O)CC[N+](C)(C)C.
What is the InChIKey of trimethyl(3-oxobutyl)azanium;hydrobromide?
The InChIKey is IBSQVRUCCNJFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO.BrH/c1-7(9)5-6-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;.
What are the key properties of trimethyl(3-oxobutyl)azanium;hydrobromide?
trimethyl(3-oxobutyl)azanium;hydrobromide has a molecular weight of 211.12 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(3-oxobutyl)azanium;hydrobromide is sourced from PubChem (CID 126960673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).