lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide

C130H81Cl2F2LiN8O9 — CID 161364168

About lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide

lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide (PubChem CID 161364168) has the molecular formula C130H81Cl2F2LiN8O9 and a molecular weight of 2014.97 g/mol. Its IUPAC name is lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide
• PubChem CID: 161364168
• Molecular Formula: C130H81Cl2F2LiN8O9
• Molecular Weight: 2014.97 g/mol
• Exact Mass: 2012.56
• IUPAC Name: lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide
• SMILES: C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CN(C)CCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21.COC(=O)c1ccc2nc(CN3CCC(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC3)n(CCN(C)C)c2c1.[Li+].[OH-]
• InChI: InChI=1S/C64H6.C33H36ClFN4O4.C32H34ClFN4O4.CH4.Li.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-33(25-10-9-23(34)19-26(25)35)42-29-7-5-6-24(31(29)43-33)21-12-14-38(15-13-21)20-30-36-27-11-8-22(32(40)41-4)18-28(27)39(30)17-16-37(2)3;1-32(24-9-8-22(33)18-25(24)34)41-28-6-4-5-23(30(28)42-32)20-11-13-37(14-12-20)19-29-35-26-10-7-21(31(39)40)17-27(26)38(29)16-15-36(2)3;;;/h1-2H3;5-11,18-19,21H,12-17,20H2,1-4H3;4-10,17-18,20H,11-16,19H2,1-3H3,(H,39,40);1H4;;1H2/q;;;;+1;/p-1
• InChIKey: VPPAEQSEOFLESX-UHFFFAOYSA-M
• XLogP: 10.91
• TPSA: 179.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2014.97
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide?

The IUPAC name of lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide (CID 161364168) is lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide.

What is the SMILES notation for lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide?

The canonical SMILES for lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide is C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CN(C)CCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21.COC(=O)c1ccc2nc(CN3CCC(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC3)n(CCN(C)C)c2c1.[Li+].[OH-].

What is the InChIKey of lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide?

The InChIKey is VPPAEQSEOFLESX-UHFFFAOYSA-M. The full InChI is InChI=1S/C64H6.C33H36ClFN4O4.C32H34ClFN4O4.CH4.Li.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-33(25-10-9-23(34)19-26(25)35)42-29-7-5-6-24(31(29)43-33)21-12-14-38(15-13-21)20-30-36-27-11-8-22(32(40)41-4)18-28(27)39(30)17-16-37(2)3;1-32(24-9-8-22(33)18-25(24)34)41-28-6-4-5-23(30(28)42-32)20-11-13-37(14-12-20)19-29-35-26-10-7-21(31(39)40)17-27(26)38(29)16-15-36(2)3;;;/h1-2H3;5-11,18-19,21H,12-17,20H2,1-4H3;4-10,17-18,20H,11-16,19H2,1-3H3,(H,39,40);1H4;;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide?

lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide has a molecular weight of 2014.97 g/mol, XLogP of 10.91, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide is sourced from PubChem (CID 161364168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).