2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane

C14H32BrN3O2+2 — CID 159767196

IUPAC2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane
SMILESC.C.CN(C)C=C(C=[N+](C)C)C=[N+](C)C.O=C(O)CBr
InChIInChI=1S/C10H21N3.C2H3BrO2.2CH4/c1-11(2)7-10(8-12(3)4)9-13(5)6;3-1-2(4)5;;/h7-9H,1-6H3;1H2,(H,4,5);2*1H4/q+2;;;
InChIKeySVRVJKDIARWHNU-UHFFFAOYSA-N
MW354.33 g/mol
LogP1.86
Rot. Bonds4

About 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane

2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane (PubChem CID 159767196) has the molecular formula C14H32BrN3O2+2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane.

Molecular Properties

Compound Name2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane
PubChem CID159767196
Molecular FormulaC14H32BrN3O2+2
Molecular Weight354.33 g/mol
Exact Mass353.17
IUPAC Name2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane
SMILESC.C.CN(C)C=C(C=[N+](C)C)C=[N+](C)C.O=C(O)CBr
InChIInChI=1S/C10H21N3.C2H3BrO2.2CH4/c1-11(2)7-10(8-12(3)4)9-13(5)6;3-1-2(4)5;;/h7-9H,1-6H3;1H2,(H,4,5);2*1H4/q+2;;;
InChIKeySVRVJKDIARWHNU-UHFFFAOYSA-N
XLogP1.86
TPSA46.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane 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-Bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium
CID 157544178
2-Bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;phosphoryl trichloride
CID 157824447
2-Bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;dichloride
CID 159623156
2-Bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride
CID 160971298
2-Bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride
CID 161670948
2-Bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane
CID 163478714

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane?
The IUPAC name of 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane (CID 159767196) is 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane.
What is the SMILES notation for 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane?
The canonical SMILES for 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane is C.C.CN(C)C=C(C=[N+](C)C)C=[N+](C)C.O=C(O)CBr.
What is the InChIKey of 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane?
The InChIKey is SVRVJKDIARWHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3.C2H3BrO2.2CH4/c1-11(2)7-10(8-12(3)4)9-13(5)6;3-1-2(4)5;;/h7-9H,1-6H3;1H2,(H,4,5);2*1H4/q+2;;;.
What are the key properties of 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane?
2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane has a molecular weight of 354.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane is sourced from PubChem (CID 159767196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).