sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide

C94H114BrI3N15NaO12Zn — CID 159697247

About sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide

sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide (PubChem CID 159697247) has the molecular formula C94H114BrI3N15NaO12Zn and a molecular weight of 2195.03 g/mol. Its IUPAC name is sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide.

Molecular Properties

• Compound Name: sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide
• PubChem CID: 159697247
• Molecular Formula: C94H114BrI3N15NaO12Zn
• Molecular Weight: 2195.03 g/mol
• Exact Mass: 2191.43
• IUPAC Name: sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide
• SMILES: CC(C)CI.COC(=O)c1cc(-c2ccc(C)cn2)c2ncn(CC(C)C)c2c1.COC(=O)c1cc(I)c2cnn(CC(C)C)c2c1.COC(=O)c1cc(I)c2nc[nH]c2c1.C[C@H](N)CO.Cc1cc[c-]nc1.Cc1ccc(-c2cc(C(=O)C[C@@H](C)CO)cc3c2ncn3CC(C)C)nc1.Cc1ccc(-c2cc(C(=O)O)cc3c2ncn3CC(C)C)nc1.[Na+].[OH-].[Zn+]Br
• InChI: InChI=1S/C22H27N3O2.C19H21N3O2.C18H19N3O2.C13H15IN2O2.C9H7IN2O2.C6H6N.C4H9I.C3H9NO.BrH.Na.H2O.Zn/c1-14(2)11-25-13-24-22-18(19-6-5-15(3)10-23-19)8-17(9-20(22)25)21(27)7-16(4)12-26;1-12(2)10-22-11-21-18-15(16-6-5-13(3)9-20-16)7-14(8-17(18)22)19(23)24-4;1-11(2)9-21-10-20-17-14(15-5-4-12(3)8-19-15)6-13(18(22)23)7-16(17)21;1-8(2)7-16-12-5-9(13(17)18-3)4-11(14)10(12)6-15-16;1-14-9(13)5-2-6(10)8-7(3-5)11-4-12-8;1-6-3-2-4-7-5-6;1-4(2)3-5;1-3(4)2-5;;;;/h5-6,8-10,13-14,16,26H,7,11-12H2,1-4H3;5-9,11-12H,10H2,1-4H3;4-8,10-11H,9H2,1-3H3,(H,22,23);4-6,8H,7H2,1-3H3;2-4H,1H3,(H,11,12);2-3,5H,1H3;4H,3H2,1-2H3;3,5H,2,4H2,1H3;1H;;1H2;/q;;;;;-1;;;;+1;;+2/p-2/t16-;;;;;;;3-;;;;/m1......0..../s1
• InChIKey: KRXPRGDRIBFJGL-CLTGTQGSSA-L
• XLogP: 17.18
• TPSA: 381.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2195.03
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide?

The IUPAC name of sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide (CID 159697247) is sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide.

What is the SMILES notation for sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide?

The canonical SMILES for sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide is CC(C)CI.COC(=O)c1cc(-c2ccc(C)cn2)c2ncn(CC(C)C)c2c1.COC(=O)c1cc(I)c2cnn(CC(C)C)c2c1.COC(=O)c1cc(I)c2nc[nH]c2c1.C[C@H](N)CO.Cc1cc[c-]nc1.Cc1ccc(-c2cc(C(=O)C[C@@H](C)CO)cc3c2ncn3CC(C)C)nc1.Cc1ccc(-c2cc(C(=O)O)cc3c2ncn3CC(C)C)nc1.[Na+].[OH-].[Zn+]Br.

What is the InChIKey of sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide?

The InChIKey is KRXPRGDRIBFJGL-CLTGTQGSSA-L. The full InChI is InChI=1S/C22H27N3O2.C19H21N3O2.C18H19N3O2.C13H15IN2O2.C9H7IN2O2.C6H6N.C4H9I.C3H9NO.BrH.Na.H2O.Zn/c1-14(2)11-25-13-24-22-18(19-6-5-15(3)10-23-19)8-17(9-20(22)25)21(27)7-16(4)12-26;1-12(2)10-22-11-21-18-15(16-6-5-13(3)9-20-16)7-14(8-17(18)22)19(23)24-4;1-11(2)9-21-10-20-17-14(15-5-4-12(3)8-19-15)6-13(18(22)23)7-16(17)21;1-8(2)7-16-12-5-9(13(17)18-3)4-11(14)10(12)6-15-16;1-14-9(13)5-2-6(10)8-7(3-5)11-4-12-8;1-6-3-2-4-7-5-6;1-4(2)3-5;1-3(4)2-5;;;;/h5-6,8-10,13-14,16,26H,7,11-12H2,1-4H3;5-9,11-12H,10H2,1-4H3;4-8,10-11H,9H2,1-3H3,(H,22,23);4-6,8H,7H2,1-3H3;2-4H,1H3,(H,11,12);2-3,5H,1H3;4H,3H2,1-2H3;3,5H,2,4H2,1H3;1H;;1H2;/q;;;;;-1;;;;+1;;+2/p-2/t16-;;;;;;;3-;;;;/m1......0..../s1.

What are the key properties of sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide?

sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide has a molecular weight of 2195.03 g/mol, XLogP of 17.18, 21 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);(3R)-4-hydroxy-3-methyl-1-[3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazol-5-yl]butan-1-one;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 4-iodo-1-(2-methylpropyl)indazole-6-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide is sourced from PubChem (CID 159697247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).