dilithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;bis(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);dihydroxide

C126H136Cl4F10Li2N16O26 — CID 162152540

About dilithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;bis(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);dihydroxide

dilithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;bis(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);dihydroxide (PubChem CID 162152540) has the molecular formula C126H136Cl4F10Li2N16O26 and a molecular weight of 2636.23 g/mol. Its IUPAC name is dilithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;bis(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);dihydroxide.

Molecular Properties

• Compound Name: dilithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;bis(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);dihydroxide
• PubChem CID: 162152540
• Molecular Formula: C126H136Cl4F10Li2N16O26
• Molecular Weight: 2636.23 g/mol
• Exact Mass: 2632.87
• IUPAC Name: dilithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;bis(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);dihydroxide
• SMILES: C.C.C.C.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.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+].[Li+].[OH-].[OH-]
• InChI: InChI=1S/2C30H30ClFN4O5.2C29H28ClFN4O5.2C2HF3O2.4CH4.2Li.2H2O/c2*1-38-15-14-36-25-16-19(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;;;;;;;;/h2*3-9,16-17,30H,10-15,18H2,1-2H3;2*2-8,15-16,29H,9-14,17H2,1H3,(H,36,37);2*(H,6,7);4*1H4;;;2*1H2/q;;;;;;;;;;2*+1;;/p-2
• InChIKey: SQMHIHFHNLGZBX-UHFFFAOYSA-L
• XLogP: 17.50
• TPSA: 469.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 32
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2636.23
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

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

The IUPAC name of dilithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;bis(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);dihydroxide (CID 162152540) is dilithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;bis(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);dihydroxide.

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

The canonical SMILES for dilithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;bis(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);dihydroxide is C.C.C.C.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.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+].[Li+].[OH-].[OH-].

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

The InChIKey is SQMHIHFHNLGZBX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H30ClFN4O5.2C29H28ClFN4O5.2C2HF3O2.4CH4.2Li.2H2O/c2*1-38-15-14-36-25-16-19(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;;;;;;;;/h2*3-9,16-17,30H,10-15,18H2,1-2H3;2*2-8,15-16,29H,9-14,17H2,1H3,(H,36,37);2*(H,6,7);4*1H4;;;2*1H2/q;;;;;;;;;;2*+1;;/p-2.

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

dilithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;bis(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);dihydroxide has a molecular weight of 2636.23 g/mol, XLogP of 17.50, 32 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;bis(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);dihydroxide is sourced from PubChem (CID 162152540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).