lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide

C92H89Cl3F9LiN12O20 — CID 161409219

About lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide

lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide (PubChem CID 161409219) has the molecular formula C92H89Cl3F9LiN12O20 and a molecular weight of 1967.07 g/mol. Its IUPAC name is lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide.

Molecular Properties

• Compound Name: lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide
• PubChem CID: 161409219
• Molecular Formula: C92H89Cl3F9LiN12O20
• Molecular Weight: 1967.07 g/mol
• Exact Mass: 1964.54
• IUPAC Name: lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide
• SMILES: COCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21.COCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21.COCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)OC)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[Li+].[OH-]
• InChI: InChI=1S/C30H30ClFN4O5.2C29H28ClFN4O5.2C2HF3O2.Li.H2O/c1-38-15-14-36-25-16-19(29(37)39-2)6-9-23(25)33-27(36)18-34-10-12-35(13-11-34)24-4-3-5-26-28(24)41-30(40-26)21-8-7-20(31)17-22(21)32;2*1-38-14-13-35-24-15-18(28(36)37)5-8-22(24)32-26(35)17-33-9-11-34(12-10-33)23-3-2-4-25-27(23)40-29(39-25)20-7-6-19(30)16-21(20)31;2*3-2(4,5)1(6)7;;/h3-9,16-17,30H,10-15,18H2,1-2H3;2*2-8,15-16,29H,9-14,17H2,1H3,(H,36,37);2*(H,6,7);;1H2/q;;;;;+1;/p-1
• InChIKey: DKAHAWRMKBOPAN-UHFFFAOYSA-M
• XLogP: 13.08
• TPSA: 361.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1967.07
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide?

The IUPAC name of lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide (CID 161409219) is lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide.

What is the SMILES notation for lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide?

The canonical SMILES for lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide is COCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21.COCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21.COCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)OC)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[Li+].[OH-].

What is the InChIKey of lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide?

The InChIKey is DKAHAWRMKBOPAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30ClFN4O5.2C29H28ClFN4O5.2C2HF3O2.Li.H2O/c1-38-15-14-36-25-16-19(29(37)39-2)6-9-23(25)33-27(36)18-34-10-12-35(13-11-34)24-4-3-5-26-28(24)41-30(40-26)21-8-7-20(31)17-22(21)32;2*1-38-14-13-35-24-15-18(28(36)37)5-8-22(24)32-26(35)17-33-9-11-34(12-10-33)23-3-2-4-25-27(23)40-29(39-25)20-7-6-19(30)16-21(20)31;2*3-2(4,5)1(6)7;;/h3-9,16-17,30H,10-15,18H2,1-2H3;2*2-8,15-16,29H,9-14,17H2,1H3,(H,36,37);2*(H,6,7);;1H2/q;;;;;+1;/p-1.

What are the key properties of lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide?

lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide has a molecular weight of 1967.07 g/mol, XLogP of 13.08, 24 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;bis(2,2,2-trifluoroacetic acid);hydroxide is sourced from PubChem (CID 161409219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).