lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide

C80H89BrLiN5O19 — CID 172957416

About lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide

lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide (PubChem CID 172957416) has the molecular formula C80H89BrLiN5O19 and a molecular weight of 1511.45 g/mol. Its IUPAC name is lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide.

Molecular Properties

• Compound Name: lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide
• PubChem CID: 172957416
• Molecular Formula: C80H89BrLiN5O19
• Molecular Weight: 1511.45 g/mol
• Exact Mass: 1509.55
• IUPAC Name: lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide
• SMILES: CC#N.CC(C)(C)OC(=O)CBr.COC(=O)c1ccc(-c2noc(-c3cc4c(C)ccc(C)c4o3)n2)cc1.COC(=O)c1ccc(/C(N)=N\O)cc1.Cc1ccc(C)c(C=O)c1O.Cc1ccc(C)c(O)c1.Cc1ccc(C)c2oc(C(=O)O)cc12.Cc1ccc(C)c2oc(C(=O)OC(C)(C)C)cc12.[Li+].[OH-]
• InChI: InChI=1S/C20H16N2O4.C15H18O3.C11H10O3.C9H10N2O3.C9H10O2.C8H10O.C6H11BrO2.C2H3N.Li.H2O/c1-11-4-5-12(2)17-15(11)10-16(25-17)19-21-18(22-26-19)13-6-8-14(9-7-13)20(23)24-3;1-9-6-7-10(2)13-11(9)8-12(17-13)14(16)18-15(3,4)5;1-6-3-4-7(2)10-8(6)5-9(14-10)11(12)13;1-14-9(12)7-4-2-6(3-5-7)8(10)11-13;1-6-3-4-7(2)9(11)8(6)5-10;1-6-3-4-7(2)8(9)5-6;1-6(2,3)9-5(8)4-7;1-2-3;;/h4-10H,1-3H3;6-8H,1-5H3;3-5H,1-2H3,(H,12,13);2-5,13H,1H3,(H2,10,11);3-5,11H,1-2H3;3-5,9H,1-2H3;4H2,1-3H3;1H3;;1H2/q;;;;;;;;+1;/p-1
• InChIKey: CGTUHALPUIEITK-UHFFFAOYSA-M
• XLogP: 14.78
• TPSA: 390.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.45
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide?

The IUPAC name of lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide (CID 172957416) is lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide.

What is the SMILES notation for lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide?

The canonical SMILES for lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide is CC#N.CC(C)(C)OC(=O)CBr.COC(=O)c1ccc(-c2noc(-c3cc4c(C)ccc(C)c4o3)n2)cc1.COC(=O)c1ccc(/C(N)=N\O)cc1.Cc1ccc(C)c(C=O)c1O.Cc1ccc(C)c(O)c1.Cc1ccc(C)c2oc(C(=O)O)cc12.Cc1ccc(C)c2oc(C(=O)OC(C)(C)C)cc12.[Li+].[OH-].

What is the InChIKey of lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide?

The InChIKey is CGTUHALPUIEITK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N2O4.C15H18O3.C11H10O3.C9H10N2O3.C9H10O2.C8H10O.C6H11BrO2.C2H3N.Li.H2O/c1-11-4-5-12(2)17-15(11)10-16(25-17)19-21-18(22-26-19)13-6-8-14(9-7-13)20(23)24-3;1-9-6-7-10(2)13-11(9)8-12(17-13)14(16)18-15(3,4)5;1-6-3-4-7(2)10-8(6)5-9(14-10)11(12)13;1-14-9(12)7-4-2-6(3-5-7)8(10)11-13;1-6-3-4-7(2)9(11)8(6)5-10;1-6-3-4-7(2)8(9)5-6;1-6(2,3)9-5(8)4-7;1-2-3;;/h4-10H,1-3H3;6-8H,1-5H3;3-5H,1-2H3,(H,12,13);2-5,13H,1H3,(H2,10,11);3-5,11H,1-2H3;3-5,9H,1-2H3;4H2,1-3H3;1H3;;1H2/q;;;;;;;;+1;/p-1.

What are the key properties of lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide?

lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide has a molecular weight of 1511.45 g/mol, XLogP of 14.78, 9 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide is sourced from PubChem (CID 172957416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).