lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide

C21H38Br2LiN5O6Si2 — CID 162121650

IUPAClithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide
SMILES[2H]c1[nH+]nc(C(=O)OCC)n1COCC[Si](C)(C)C.[2H]c1c(Br)nc(C(=O)[O-])n1COCC[Si](C)(C)C.[Br-].[Li+]
InChIInChI=1S/C11H21N3O3Si.C10H17BrN2O3Si.BrH.Li/c1-5-17-11(15)10-13-12-8-14(10)9-16-6-7-18(2,3)4;1-17(2,3)5-4-16-7-13-6-8(11)12-9(13)10(14)15;;/h8H,5-7,9H2,1-4H3;6H,4-5,7H2,1-3H3,(H,14,15);1H;/q;;;+1/p-1/i8D;6D;;
InChIKeyYYTICGJDYUBUFC-YMHSJLFSSA-M
MW681.50 g/mol
LogP-3.48
Rot. Bonds13

About lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide

lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide (PubChem CID 162121650) has the molecular formula C21H38Br2LiN5O6Si2 and a molecular weight of 681.50 g/mol. Its IUPAC name is lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide.

Molecular Properties

Compound Namelithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide
PubChem CID162121650
Molecular FormulaC21H38Br2LiN5O6Si2
Molecular Weight681.50 g/mol
Exact Mass679.10
IUPAC Namelithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide
SMILES[2H]c1[nH+]nc(C(=O)OCC)n1COCC[Si](C)(C)C.[2H]c1c(Br)nc(C(=O)[O-])n1COCC[Si](C)(C)C.[Br-].[Li+]
InChIInChI=1S/C11H21N3O3Si.C10H17BrN2O3Si.BrH.Li/c1-5-17-11(15)10-13-12-8-14(10)9-16-6-7-18(2,3)4;1-17(2,3)5-4-16-7-13-6-8(11)12-9(13)10(14)15;;/h8H,5-7,9H2,1-4H3;6H,4-5,7H2,1-3H3,(H,14,15);1H;/q;;;+1/p-1/i8D;6D;;
InChIKeyYYTICGJDYUBUFC-YMHSJLFSSA-M
XLogP-3.48
TPSA134.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.50
LogP ≤ 5-3.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide with MolForge

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Related Compounds

4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 89459246
4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 140827014
ethyl 5-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 59677265
ethyl 3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 123609397
potassium 4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate
CID 160723156
1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate
CID 159076579
ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
CID 169003747
ethyl 6-oxo-1-(2-trimethylsilylethoxymethyl)pyrimidine-4-carboxylate
CID 59006647
ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 69370657
ethyl 4-(3-chlorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate
CID 156643880
ethyl 5-formyl-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
CID 90036511
2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid
CID 177253844

Frequently Asked Questions

What is the IUPAC name of lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide?
The IUPAC name of lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide (CID 162121650) is lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide.
What is the SMILES notation for lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide?
The canonical SMILES for lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide is [2H]c1[nH+]nc(C(=O)OCC)n1COCC[Si](C)(C)C.[2H]c1c(Br)nc(C(=O)[O-])n1COCC[Si](C)(C)C.[Br-].[Li+].
What is the InChIKey of lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide?
The InChIKey is YYTICGJDYUBUFC-YMHSJLFSSA-M. The full InChI is InChI=1S/C11H21N3O3Si.C10H17BrN2O3Si.BrH.Li/c1-5-17-11(15)10-13-12-8-14(10)9-16-6-7-18(2,3)4;1-17(2,3)5-4-16-7-13-6-8(11)12-9(13)10(14)15;;/h8H,5-7,9H2,1-4H3;6H,4-5,7H2,1-3H3,(H,14,15);1H;/q;;;+1/p-1/i8D;6D;;.
What are the key properties of lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide?
lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide has a molecular weight of 681.50 g/mol, XLogP of -3.48, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide is sourced from PubChem (CID 162121650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).