sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride

C99H106BBr2ClN15NaO16 — CID 158183230

About sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride

sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride (PubChem CID 158183230) has the molecular formula C99H106BBr2ClN15NaO16 and a molecular weight of 1991.09 g/mol. Its IUPAC name is sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride
• PubChem CID: 158183230
• Molecular Formula: C99H106BBr2ClN15NaO16
• Molecular Weight: 1991.09 g/mol
• Exact Mass: 1987.60
• IUPAC Name: sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride
• SMILES: CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2c(c1)nc(C)n2C.CCOC(=O)Cc1ccccc1NC(=O)c1cc(Br)c2c(c1)nc(C)n2C.Cc1nc2cc(C(=O)Nc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c2n1C.Cc1nc2cc(C(=O)O)cc(Br)c2n1C.Cl.NCc1cccc(B(O)O)c1.[Na+].[OH-]
• InChI: InChI=1S/C27H28N4O3.C25H24N4O3.C20H20BrN3O3.C10H9BrN2O2.C10H13NO2.C7H10BNO2.ClH.Na.H2O/c1-4-34-25(32)15-20-9-5-6-11-23(20)30-27(33)21-13-22(19-10-7-8-18(12-19)16-28)26-24(14-21)29-17(2)31(26)3;1-15-27-22-12-19(25(32)28-21-9-4-3-7-18(21)13-23(30)31)11-20(24(22)29(15)2)17-8-5-6-16(10-17)14-26;1-4-27-18(25)11-13-7-5-6-8-16(13)23-20(26)14-9-15(21)19-17(10-14)22-12(2)24(19)3;1-5-12-8-4-6(10(14)15)3-7(11)9(8)13(5)2;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;;;/h5-14H,4,15-16,28H2,1-3H3,(H,30,33);3-12H,13-14,26H2,1-2H3,(H,28,32)(H,30,31);5-10H,4,11H2,1-3H3,(H,23,26);3-4H,1-2H3,(H,14,15);3-6H,2,7,11H2,1H3;1-4,10-11H,5,9H2;1H;;1H2/q;;;;;;;+1;/p-1
• InChIKey: YGVKAGQRNZWMID-UHFFFAOYSA-M
• XLogP: 12.05
• TPSA: 486.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.09
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride?

The IUPAC name of sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride (CID 158183230) is sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride.

What is the SMILES notation for sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride?

The canonical SMILES for sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride is CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2c(c1)nc(C)n2C.CCOC(=O)Cc1ccccc1NC(=O)c1cc(Br)c2c(c1)nc(C)n2C.Cc1nc2cc(C(=O)Nc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c2n1C.Cc1nc2cc(C(=O)O)cc(Br)c2n1C.Cl.NCc1cccc(B(O)O)c1.[Na+].[OH-].

What is the InChIKey of sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride?

The InChIKey is YGVKAGQRNZWMID-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28N4O3.C25H24N4O3.C20H20BrN3O3.C10H9BrN2O2.C10H13NO2.C7H10BNO2.ClH.Na.H2O/c1-4-34-25(32)15-20-9-5-6-11-23(20)30-27(33)21-13-22(19-10-7-8-18(12-19)16-28)26-24(14-21)29-17(2)31(26)3;1-15-27-22-12-19(25(32)28-21-9-4-3-7-18(21)13-23(30)31)11-20(24(22)29(15)2)17-8-5-6-16(10-17)14-26;1-4-27-18(25)11-13-7-5-6-8-16(13)23-20(26)14-9-15(21)19-17(10-14)22-12(2)24(19)3;1-5-12-8-4-6(10(14)15)3-7(11)9(8)13(5)2;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;;;/h5-14H,4,15-16,28H2,1-3H3,(H,30,33);3-12H,13-14,26H2,1-2H3,(H,28,32)(H,30,31);5-10H,4,11H2,1-3H3,(H,23,26);3-4H,1-2H3,(H,14,15);3-6H,2,7,11H2,1H3;1-4,10-11H,5,9H2;1H;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride?

sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride has a molecular weight of 1991.09 g/mol, XLogP of 12.05, 24 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 158183230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).