lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride

C77H78BClLiN3O18S — CID 167617122

About lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride

lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride (PubChem CID 167617122) has the molecular formula C77H78BClLiN3O18S and a molecular weight of 1418.75 g/mol. Its IUPAC name is lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
• PubChem CID: 167617122
• Molecular Formula: C77H78BClLiN3O18S
• Molecular Weight: 1418.75 g/mol
• Exact Mass: 1417.49
• IUPAC Name: lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
• SMILES: CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccoc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(C)(=O)=O)c2ccoc2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3occc23)c1.NCc1cccc(B(O)O)c1.[Li+].[OH-]
• InChI: InChI=1S/C26H25NO4.C24H21NO4.C20H20O7S.C7H10BNO2.ClH.Li.H2O/c1-2-29-26(28)15-21-7-3-4-9-24(21)31-17-19-13-23(22-10-11-30-25(22)14-19)20-8-5-6-18(12-20)16-27;25-14-16-4-3-6-18(10-16)21-11-17(12-23-20(21)8-9-28-23)15-29-22-7-2-1-5-19(22)13-24(26)27;1-3-24-20(21)12-15-6-4-5-7-17(15)26-13-14-10-18-16(8-9-25-18)19(11-14)27-28(2,22)23;9-5-6-2-1-3-7(4-6)8(10)11;;;/h3-14H,2,15-17,27H2,1H3;1-12H,13-15,25H2,(H,26,27);4-11H,3,12-13H2,1-2H3;1-4,10-11H,5,9H2;1H;;1H2/q;;;;;+1;/p-1
• InChIKey: DJALJSBFESCZIJ-UHFFFAOYSA-M
• XLogP: 9.54
• TPSA: 348.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1418.75
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?

The IUPAC name of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride (CID 167617122) is lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride.

What is the SMILES notation for lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?

The canonical SMILES for lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccoc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(C)(=O)=O)c2ccoc2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3occc23)c1.NCc1cccc(B(O)O)c1.[Li+].[OH-].

What is the InChIKey of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?

The InChIKey is DJALJSBFESCZIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25NO4.C24H21NO4.C20H20O7S.C7H10BNO2.ClH.Li.H2O/c1-2-29-26(28)15-21-7-3-4-9-24(21)31-17-19-13-23(22-10-11-30-25(22)14-19)20-8-5-6-18(12-20)16-27;25-14-16-4-3-6-18(10-16)21-11-17(12-23-20(21)8-9-28-23)15-29-22-7-2-1-5-19(22)13-24(26)27;1-3-24-20(21)12-15-6-4-5-7-17(15)26-13-14-10-18-16(8-9-25-18)19(11-14)27-28(2,22)23;9-5-6-2-1-3-7(4-6)8(10)11;;;/h3-14H,2,15-17,27H2,1H3;1-12H,13-15,25H2,(H,26,27);4-11H,3,12-13H2,1-2H3;1-4,10-11H,5,9H2;1H;;1H2/q;;;;;+1;/p-1.

What are the key properties of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?

lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride has a molecular weight of 1418.75 g/mol, XLogP of 9.54, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 167617122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).