magnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride

C36H42Br2ClMgN13O7 — CID 159651269

IUPACmagnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride
SMILESBr.CC(=O)c1ccc2n[nH]nc2c1.CCOC.CON(C)C(=O)c1ccc2n[nH]nc2c1.Cl.O=C(CBr)c1ccc2n[nH]nc2c1.O=C(O)c1ccc2n[nH]nc2c1.[CH3-].[H-].[Mg+2]
InChIInChI=1S/C9H10N4O2.C8H6BrN3O.C8H7N3O.C7H5N3O2.C3H8O.CH3.BrH.ClH.Mg.H/c1-13(15-2)9(14)6-3-4-7-8(5-6)11-12-10-7;9-4-8(13)5-1-2-6-7(3-5)11-12-10-6;1-5(12)6-2-3-7-8(4-6)10-11-9-7;11-7(12)4-1-2-5-6(3-4)9-10-8-5;1-3-4-2;;;;;/h3-5H,1-2H3,(H,10,11,12);1-3H,4H2,(H,10,11,12);2-4H,1H3,(H,9,10,11);1-3H,(H,11,12)(H,8,9,10);3H2,1-2H3;1H3;2*1H;;/q;;;;;-1;;;+2;-1
InChIKeyIOEOIBQKBDIKCG-UHFFFAOYSA-N
MW988.38 g/mol
LogP5.78
Rot. Bonds7

About magnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride

magnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride (PubChem CID 159651269) has the molecular formula C36H42Br2ClMgN13O7 and a molecular weight of 988.38 g/mol. Its IUPAC name is magnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride.

Molecular Properties

Compound Namemagnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride
PubChem CID159651269
Molecular FormulaC36H42Br2ClMgN13O7
Molecular Weight988.38 g/mol
Exact Mass985.12
IUPAC Namemagnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride
SMILESBr.CC(=O)c1ccc2n[nH]nc2c1.CCOC.CON(C)C(=O)c1ccc2n[nH]nc2c1.Cl.O=C(CBr)c1ccc2n[nH]nc2c1.O=C(O)c1ccc2n[nH]nc2c1.[CH3-].[H-].[Mg+2]
InChIInChI=1S/C9H10N4O2.C8H6BrN3O.C8H7N3O.C7H5N3O2.C3H8O.CH3.BrH.ClH.Mg.H/c1-13(15-2)9(14)6-3-4-7-8(5-6)11-12-10-7;9-4-8(13)5-1-2-6-7(3-5)11-12-10-6;1-5(12)6-2-3-7-8(4-6)10-11-9-7;11-7(12)4-1-2-5-6(3-4)9-10-8-5;1-3-4-2;;;;;/h3-5H,1-2H3,(H,10,11,12);1-3H,4H2,(H,10,11,12);2-4H,1H3,(H,9,10,11);1-3H,(H,11,12)(H,8,9,10);3H2,1-2H3;1H3;2*1H;;/q;;;;;-1;;;+2;-1
InChIKeyIOEOIBQKBDIKCG-UHFFFAOYSA-N
XLogP5.78
TPSA276.49 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.38
LogP ≤ 55.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze magnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride?
The IUPAC name of magnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride (CID 159651269) is magnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride.
What is the SMILES notation for magnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride?
The canonical SMILES for magnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride is Br.CC(=O)c1ccc2n[nH]nc2c1.CCOC.CON(C)C(=O)c1ccc2n[nH]nc2c1.Cl.O=C(CBr)c1ccc2n[nH]nc2c1.O=C(O)c1ccc2n[nH]nc2c1.[CH3-].[H-].[Mg+2].
What is the InChIKey of magnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride?
The InChIKey is IOEOIBQKBDIKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2.C8H6BrN3O.C8H7N3O.C7H5N3O2.C3H8O.CH3.BrH.ClH.Mg.H/c1-13(15-2)9(14)6-3-4-7-8(5-6)11-12-10-7;9-4-8(13)5-1-2-6-7(3-5)11-12-10-6;1-5(12)6-2-3-7-8(4-6)10-11-9-7;11-7(12)4-1-2-5-6(3-4)9-10-8-5;1-3-4-2;;;;;/h3-5H,1-2H3,(H,10,11,12);1-3H,4H2,(H,10,11,12);2-4H,1H3,(H,9,10,11);1-3H,(H,11,12)(H,8,9,10);3H2,1-2H3;1H3;2*1H;;/q;;;;;-1;;;+2;-1.
What are the key properties of magnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride?
magnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride has a molecular weight of 988.38 g/mol, XLogP of 5.78, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2H-benzotriazole-5-carboxylic acid;1-(2H-benzotriazol-5-yl)-2-bromoethanone;1-(2H-benzotriazol-5-yl)ethanone;carbanide;hydride;methoxyethane;N-methoxy-N-methyl-2H-benzotriazole-5-carboxamide;hydrobromide;hydrochloride is sourced from PubChem (CID 159651269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).