dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide

C12H20BrNO2 — CID 163711713

IUPACdimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide
SMILESC=C(C[N+](C)(C)CC(=C)C(C)=O)C(C)=O.[Br-]
InChIInChI=1S/C12H20NO2.BrH/c1-9(11(3)14)7-13(5,6)8-10(2)12(4)15;/h1-2,7-8H2,3-6H3;1H/q+1;/p-1
InChIKeyAMOQRVGRELXRSC-UHFFFAOYSA-M
MW290.20 g/mol
LogP-1.64
Rot. Bonds6

About dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide

dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide (PubChem CID 163711713) has the molecular formula C12H20BrNO2 and a molecular weight of 290.20 g/mol. Its IUPAC name is dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide.

Molecular Properties

Compound Namedimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide
PubChem CID163711713
Molecular FormulaC12H20BrNO2
Molecular Weight290.20 g/mol
Exact Mass289.07
IUPAC Namedimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide
SMILESC=C(C[N+](C)(C)CC(=C)C(C)=O)C(C)=O.[Br-]
InChIInChI=1S/C12H20NO2.BrH/c1-9(11(3)14)7-13(5,6)8-10(2)12(4)15;/h1-2,7-8H2,3-6H3;1H/q+1;/p-1
InChIKeyAMOQRVGRELXRSC-UHFFFAOYSA-M
XLogP-1.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide 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

fluoromethyl-dimethyl-(2-methylidene-3-oxobutyl)azanium
CID 163968867
2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide
CID 158166720
3-(methylsulfonylmethyl)but-3-en-2-one
CID 18731936
3-methylidenehex-5-yn-2-one
CID 10486810
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one
CID 167023881
carbanide;3-methylidenepentane-1,4-dione;tungsten(2+);yttrium
CID 91867737
3-methylidenenonan-2-one
CID 3017847
3,4-dimethylideneoctan-2-one
CID 143941758
[(E)-hex-2-enyl]-dimethyl-(2-methylprop-2-enyl)azanium
CID 101372296
3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one
CID 20704201
2-methoxycarbonylprop-2-enyl(trimethyl)azanium chloride
CID 174784224

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide?
The IUPAC name of dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide (CID 163711713) is dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide.
What is the SMILES notation for dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide?
The canonical SMILES for dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide is C=C(C[N+](C)(C)CC(=C)C(C)=O)C(C)=O.[Br-].
What is the InChIKey of dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide?
The InChIKey is AMOQRVGRELXRSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20NO2.BrH/c1-9(11(3)14)7-13(5,6)8-10(2)12(4)15;/h1-2,7-8H2,3-6H3;1H/q+1;/p-1.
What are the key properties of dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide?
dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide has a molecular weight of 290.20 g/mol, XLogP of -1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide is sourced from PubChem (CID 163711713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).