lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate

C136H167Br6ClLiN15O26Si — CID 160653275

About lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate

lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate (PubChem CID 160653275) has the molecular formula C136H167Br6ClLiN15O26Si and a molecular weight of 2977.81 g/mol. Its IUPAC name is lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate
• PubChem CID: 160653275
• Molecular Formula: C136H167Br6ClLiN15O26Si
• Molecular Weight: 2977.81 g/mol
• Exact Mass: 2969.69
• IUPAC Name: lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate
• SMILES: CC(C)(C)[Si](C)(C)Cl.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(Br)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCNCCCC.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ccc(Br)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCOC(=O)c1cc(C)n(-c2ccc(Br)cc2C(=O)O)n1.Cc1cc(C(=O)O)nn1-c1ccc(Br)cc1C(=O)N1Cc2ccccc2C[C@H]1CO.Cc1ccc(Br)cc1C(=O)O.Nc1ccc(Br)cc1C(=O)O.O.OC[C@@H]1Cc2ccccc2CN1.[Li+].[OH-]
• InChI: InChI=1S/C30H37BrN4O3.C24H24BrN3O4.C22H20BrN3O4.C14H13BrN2O4.C10H13NO.C8H7BrO2.C8H19N.C7H6BrNO2.C7H10O4.C6H15ClSi.Li.2H2O/c1-4-6-14-33(15-7-5-2)30(38)27-16-21(3)35(32-27)28-13-12-24(31)18-26(28)29(37)34-19-23-11-9-8-10-22(23)17-25(34)20-36;1-3-32-24(31)21-10-15(2)28(26-21)22-9-8-18(25)12-20(22)23(30)27-13-17-7-5-4-6-16(17)11-19(27)14-29;1-13-8-19(22(29)30)24-26(13)20-7-6-16(23)10-18(20)21(28)25-11-15-5-3-2-4-14(15)9-17(25)12-27;1-3-21-14(20)11-6-8(2)17(16-11)12-5-4-9(15)7-10(12)13(18)19;12-7-10-5-8-3-1-2-4-9(8)6-11-10;1-5-2-3-6(9)4-7(5)8(10)11;1-3-5-7-9-8-6-4-2;8-4-1-2-6(9)5(3-4)7(10)11;1-3-11-7(10)6(9)4-5(2)8;1-6(2,3)8(4,5)7;;;/h8-13,16,18,25,36H,4-7,14-15,17,19-20H2,1-3H3;4-10,12,19,29H,3,11,13-14H2,1-2H3;2-8,10,17,27H,9,11-12H2,1H3,(H,29,30);4-7H,3H2,1-2H3,(H,18,19);1-4,10-12H,5-7H2;2-4H,1H3,(H,10,11);9H,3-8H2,1-2H3;1-3H,9H2,(H,10,11);3-4H2,1-2H3;1-5H3;;2*1H2/q;;;;;;;;;;+1;;/p-1/t25-;19-;17-;;10-;;;;;;;;/m000.0......../s1
• InChIKey: IRDIXOQSEOFBHC-RIKHVTKZSA-M
• XLogP: 21.63
• TPSA: 607.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2977.81
LogP ≤ 5	21.63
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate?

The IUPAC name of lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate (CID 160653275) is lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate.

What is the SMILES notation for lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate?

The canonical SMILES for lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate is CC(C)(C)[Si](C)(C)Cl.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(Br)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCNCCCC.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ccc(Br)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCOC(=O)c1cc(C)n(-c2ccc(Br)cc2C(=O)O)n1.Cc1cc(C(=O)O)nn1-c1ccc(Br)cc1C(=O)N1Cc2ccccc2C[C@H]1CO.Cc1ccc(Br)cc1C(=O)O.Nc1ccc(Br)cc1C(=O)O.O.OC[C@@H]1Cc2ccccc2CN1.[Li+].[OH-].

What is the InChIKey of lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate?

The InChIKey is IRDIXOQSEOFBHC-RIKHVTKZSA-M. The full InChI is InChI=1S/C30H37BrN4O3.C24H24BrN3O4.C22H20BrN3O4.C14H13BrN2O4.C10H13NO.C8H7BrO2.C8H19N.C7H6BrNO2.C7H10O4.C6H15ClSi.Li.2H2O/c1-4-6-14-33(15-7-5-2)30(38)27-16-21(3)35(32-27)28-13-12-24(31)18-26(28)29(37)34-19-23-11-9-8-10-22(23)17-25(34)20-36;1-3-32-24(31)21-10-15(2)28(26-21)22-9-8-18(25)12-20(22)23(30)27-13-17-7-5-4-6-16(17)11-19(27)14-29;1-13-8-19(22(29)30)24-26(13)20-7-6-16(23)10-18(20)21(28)25-11-15-5-3-2-4-14(15)9-17(25)12-27;1-3-21-14(20)11-6-8(2)17(16-11)12-5-4-9(15)7-10(12)13(18)19;12-7-10-5-8-3-1-2-4-9(8)6-11-10;1-5-2-3-6(9)4-7(5)8(10)11;1-3-5-7-9-8-6-4-2;8-4-1-2-6(9)5(3-4)7(10)11;1-3-11-7(10)6(9)4-5(2)8;1-6(2,3)8(4,5)7;;;/h8-13,16,18,25,36H,4-7,14-15,17,19-20H2,1-3H3;4-10,12,19,29H,3,11,13-14H2,1-2H3;2-8,10,17,27H,9,11-12H2,1H3,(H,29,30);4-7H,3H2,1-2H3,(H,18,19);1-4,10-12H,5-7H2;2-4H,1H3,(H,10,11);9H,3-8H2,1-2H3;1-3H,9H2,(H,10,11);3-4H2,1-2H3;1-5H3;;2*1H2/q;;;;;;;;;;+1;;/p-1/t25-;19-;17-;;10-;;;;;;;;/m000.0......../s1.

What are the key properties of lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate?

lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate has a molecular weight of 2977.81 g/mol, XLogP of 21.63, 36 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-amino-5-bromobenzoic acid;5-bromo-2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylic acid;5-bromo-2-methylbenzoic acid;N-butylbutan-1-amine;tert-butyl-chloro-dimethylsilane;ethyl 1-[4-bromo-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate is sourced from PubChem (CID 160653275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).