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

C12H24BrCl2N3O2 — CID 159623156

IUPAC2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;dichloride
SMILESCN(C)C=C(C=[N+](C)C)C=[N+](C)C.O=C(O)CBr.[Cl-].[Cl-]
InChIInChI=1S/C10H21N3.C2H3BrO2.2ClH/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*1H/q+2;;;/p-2
InChIKeyUFAGNVAKBLCLEM-UHFFFAOYSA-L
MW393.15 g/mol
LogP-5.41
Rot. Bonds4

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

2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;dichloride (PubChem CID 159623156) has the molecular formula C12H24BrCl2N3O2 and a molecular weight of 393.15 g/mol. Its IUPAC name is 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;dichloride.

Molecular Properties

Compound Name2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;dichloride
PubChem CID159623156
Molecular FormulaC12H24BrCl2N3O2
Molecular Weight393.15 g/mol
Exact Mass391.04
IUPAC Name2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;dichloride
SMILESCN(C)C=C(C=[N+](C)C)C=[N+](C)C.O=C(O)CBr.[Cl-].[Cl-]
InChIInChI=1S/C10H21N3.C2H3BrO2.2ClH/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*1H/q+2;;;/p-2
InChIKeyUFAGNVAKBLCLEM-UHFFFAOYSA-L
XLogP-5.41
TPSA46.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.15
LogP ≤ 5-5.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;dichloride?
The IUPAC name of 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;dichloride (CID 159623156) is 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;dichloride.
What is the SMILES notation for 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;dichloride?
The canonical SMILES for 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;dichloride is CN(C)C=C(C=[N+](C)C)C=[N+](C)C.O=C(O)CBr.[Cl-].[Cl-].
What is the InChIKey of 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;dichloride?
The InChIKey is UFAGNVAKBLCLEM-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H21N3.C2H3BrO2.2ClH/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*1H/q+2;;;/p-2.
What are the key properties of 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;dichloride?
2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;dichloride has a molecular weight of 393.15 g/mol, XLogP of -5.41, 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;dichloride is sourced from PubChem (CID 159623156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).