Dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide

C₁₀₅H₁₁₂Cl₉F₂Li₂N₁₇O₂₂ — CID 158820265

About Dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide

Dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide (PubChem CID 158820265) has the molecular formula C₁₀₅H₁₁₂Cl₉F₂Li₂N₁₇O₂₂ and a molecular weight of 2337.12 g/mol. Its IUPAC name is dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide.

Molecular Properties

• Compound Name: Dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide
• PubChem CID: 158820265
• Molecular Formula: C₁₀₅H₁₁₂Cl₉F₂Li₂N₁₇O₂₂
• Molecular Weight: 2337.12 g/mol
• Exact Mass: 2331.58
• IUPAC Name: dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide
• SMILES: C.CCOC(=O)CN=[N+]=[N-].COC(=O)/C(=C/c1ccc(C)cc1Cl)N=[N+]=[N-].COC(=O)/C(=C/c1ccc(C)cc1Cl)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Cl)cc(C)cc2[nH]1.COC(=O)c1cc2c(Cl)cc(C)cc2[nH]1.COC(=O)c1cc2c(Cl)cc(C)cc2n1C.COC(=O)c1cc2c(Cl)cc(C)cc2n1C.Cc1cc(Cl)c2cc(C(=O)O)n(C)c2c1.Cc1ccc(C=O)c(Cl)c1.Cc1ccc(C=O)c(Cl)c1.[2H]CF.[2H]CF.[Li+].[Li+].[OH-].[OH-]
• InChI: InChI=1S/2C12H12ClNO2.2C11H10ClN3O2.3C11H10ClNO2.2C8H7ClO.C4H7N3O2.C3H5N3O2.2CH3F.CH4.2Li.2H2O/c2*1-7-4-9(13)8-6-11(12(15)16-3)14(2)10(8)5-7;2*1-7-3-4-8(9(12)5-7)6-10(14-15-13)11(16)17-2;2*1-6-3-8(12)7-5-10(11(14)15-2)13-9(7)4-6;1-6-3-8(12)7-5-10(11(14)15)13(2)9(7)4-6;2*1-6-2-3-7(5-10)8(9)4-6;1-2-9-4(8)3-6-7-5;1-8-3(7)2-5-6-4;2*1-2;;;;;/h2*4-6H,1-3H3;2*3-6H,1-2H3;2*3-5,13H,1-2H3;3-5H,1-2H3,(H,14,15);2*2-5H,1H3;2-3H2,1H3;2H2,1H3;2*1H3;1H4;;;2*1H2/q;;;;;;;;;;;;;;2*+1;;/p-2/b;;2*10-6-;;;;;;;;;;;;;;/i;;;;;;;;;;;2*1D
• InChIKey: IVTVSRALWAGBQL-GSCUKENCSA-L
• XLogP: 23.18
• TPSA: 583.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2337.12
LogP ≤ 5	23.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide?

The IUPAC name of Dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide (CID 158820265) is dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide.

What is the SMILES notation for Dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide?

The canonical SMILES for Dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide is C.CCOC(=O)CN=[N+]=[N-].COC(=O)/C(=C/c1ccc(C)cc1Cl)N=[N+]=[N-].COC(=O)/C(=C/c1ccc(C)cc1Cl)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Cl)cc(C)cc2[nH]1.COC(=O)c1cc2c(Cl)cc(C)cc2[nH]1.COC(=O)c1cc2c(Cl)cc(C)cc2n1C.COC(=O)c1cc2c(Cl)cc(C)cc2n1C.Cc1cc(Cl)c2cc(C(=O)O)n(C)c2c1.Cc1ccc(C=O)c(Cl)c1.Cc1ccc(C=O)c(Cl)c1.[2H]CF.[2H]CF.[Li+].[Li+].[OH-].[OH-].

What is the InChIKey of Dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide?

The InChIKey is IVTVSRALWAGBQL-GSCUKENCSA-L. The full InChI is InChI=1S/2C12H12ClNO2.2C11H10ClN3O2.3C11H10ClNO2.2C8H7ClO.C4H7N3O2.C3H5N3O2.2CH3F.CH4.2Li.2H2O/c2*1-7-4-9(13)8-6-11(12(15)16-3)14(2)10(8)5-7;2*1-7-3-4-8(9(12)5-7)6-10(14-15-13)11(16)17-2;2*1-6-3-8(12)7-5-10(11(14)15-2)13-9(7)4-6;1-6-3-8(12)7-5-10(11(14)15)13(2)9(7)4-6;2*1-6-2-3-7(5-10)8(9)4-6;1-2-9-4(8)3-6-7-5;1-8-3(7)2-5-6-4;2*1-2;;;;;/h2*4-6H,1-3H3;2*3-6H,1-2H3;2*3-5,13H,1-2H3;3-5H,1-2H3,(H,14,15);2*2-5H,1H3;2-3H2,1H3;2H2,1H3;2*1H3;1H4;;;2*1H2/q;;;;;;;;;;;;;;2*+1;;/p-2/b;;2*10-6-;;;;;;;;;;;;;;/i;;;;;;;;;;;2*1D;;;;;.

What are the key properties of Dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide?

Dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide has a molecular weight of 2337.12 g/mol, XLogP of 23.18, 18 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for Dilithium;4-chloro-1,6-dimethylindole-2-carboxylic acid;bis(2-chloro-4-methylbenzaldehyde);deuterio(fluoro)methane;ethyl 2-azidoacetate;methane;methyl 2-azidoacetate;bis(methyl (Z)-2-azido-3-(2-chloro-4-methylphenyl)prop-2-enoate);bis(methyl 4-chloro-1,6-dimethylindole-2-carboxylate);bis(methyl 4-chloro-6-methyl-1H-indole-2-carboxylate);dihydroxide is sourced from PubChem (CID 158820265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158820265 — identifiers, structure, computed properties (public domain)

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