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

C13H28BrN3O2+2 — CID 163478714

IUPAC2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane
SMILESC.CN(C)C=C(C=[N+](C)C)C=[N+](C)C.O=C(O)CBr
InChIInChI=1S/C10H21N3.C2H3BrO2.CH4/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);1H4/q+2;;
InChIKeySACIIENREGNRCN-UHFFFAOYSA-N
MW338.29 g/mol
LogP1.22
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 163478714) has the molecular formula C13H28BrN3O2+2 and a molecular weight of 338.29 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 CID163478714
Molecular FormulaC13H28BrN3O2+2
Molecular Weight338.29 g/mol
Exact Mass337.14
IUPAC Name2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane
SMILESC.CN(C)C=C(C=[N+](C)C)C=[N+](C)C.O=C(O)CBr
InChIInChI=1S/C10H21N3.C2H3BrO2.CH4/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);1H4/q+2;;
InChIKeySACIIENREGNRCN-UHFFFAOYSA-N
XLogP1.22
TPSA46.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 51.22
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;methane?
The IUPAC name of 2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane (CID 163478714) 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.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 SACIIENREGNRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3.C2H3BrO2.CH4/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);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 338.29 g/mol, XLogP of 1.22, 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 163478714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).