sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride

C104H110ClF6N16NaO27 — CID 157066557

About sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride

sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride (PubChem CID 157066557) has the molecular formula C104H110ClF6N16NaO27 and a molecular weight of 2188.54 g/mol. Its IUPAC name is sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride
• PubChem CID: 157066557
• Molecular Formula: C104H110ClF6N16NaO27
• Molecular Weight: 2188.54 g/mol
• Exact Mass: 2186.72
• IUPAC Name: sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride
• SMILES: C.CN(C)CCO.CN(C)CCOC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)OCCN(C)C)cc5[nH]4)c(F)c3)[nH]c2c1.CNOC.COC(=O)c1ccc(C(=O)OC)c(F)c1.CON(C)C(=O)c1ccc(C(=O)N(C)OC)c(F)c1.Cl.Nc1ccc(C(=O)O)cc1N.O=C(O)c1ccc(C(=O)O)c(F)c1.O=C(O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)O)cc5[nH]4)c(F)c3)[nH]c2c1.O=Cc1ccc(C=O)c(F)c1.[Na+].[OH-]
• InChI: InChI=1S/C30H31FN6O4.C22H13FN4O4.C12H15FN2O4.C10H9FO4.C8H5FO4.C8H5FO2.C7H8N2O2.C4H11NO.C2H7NO.CH4.ClH.Na.H2O/c1-36(2)11-13-40-29(38)19-6-9-23-25(16-19)34-27(32-23)18-5-8-21(22(31)15-18)28-33-24-10-7-20(17-26(24)35-28)30(39)41-14-12-37(3)4;23-14-7-10(19-24-15-5-2-11(21(28)29)8-17(15)26-19)1-4-13(14)20-25-16-6-3-12(22(30)31)9-18(16)27-20;1-14(18-3)11(16)8-5-6-9(10(13)7-8)12(17)15(2)19-4;1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2;9-6-3-4(7(10)11)1-2-5(6)8(12)13;9-8-3-6(4-10)1-2-7(8)5-11;8-5-2-1-4(7(10)11)3-6(5)9;1-5(2)3-4-6;1-3-4-2;;;;/h5-10,15-17H,11-14H2,1-4H3,(H,32,34)(H,33,35);1-9H,(H,24,26)(H,25,27)(H,28,29)(H,30,31);5-7H,1-4H3;3-5H,1-2H3;1-3H,(H,10,11)(H,12,13);1-5H;1-3H,8-9H2,(H,10,11);6H,3-4H2,1-2H3;3H,1-2H3;1H4;1H;;1H2/q;;;;;;;;;;;+1;/p-1
• InChIKey: QRSSCUAUBUOJDB-UHFFFAOYSA-M
• XLogP: 11.56
• TPSA: 632.89 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2188.54
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride?

The IUPAC name of sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride (CID 157066557) is sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride.

What is the SMILES notation for sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride?

The canonical SMILES for sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride is C.CN(C)CCO.CN(C)CCOC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)OCCN(C)C)cc5[nH]4)c(F)c3)[nH]c2c1.CNOC.COC(=O)c1ccc(C(=O)OC)c(F)c1.CON(C)C(=O)c1ccc(C(=O)N(C)OC)c(F)c1.Cl.Nc1ccc(C(=O)O)cc1N.O=C(O)c1ccc(C(=O)O)c(F)c1.O=C(O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)O)cc5[nH]4)c(F)c3)[nH]c2c1.O=Cc1ccc(C=O)c(F)c1.[Na+].[OH-].

What is the InChIKey of sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride?

The InChIKey is QRSSCUAUBUOJDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31FN6O4.C22H13FN4O4.C12H15FN2O4.C10H9FO4.C8H5FO4.C8H5FO2.C7H8N2O2.C4H11NO.C2H7NO.CH4.ClH.Na.H2O/c1-36(2)11-13-40-29(38)19-6-9-23-25(16-19)34-27(32-23)18-5-8-21(22(31)15-18)28-33-24-10-7-20(17-26(24)35-28)30(39)41-14-12-37(3)4;23-14-7-10(19-24-15-5-2-11(21(28)29)8-17(15)26-19)1-4-13(14)20-25-16-6-3-12(22(30)31)9-18(16)27-20;1-14(18-3)11(16)8-5-6-9(10(13)7-8)12(17)15(2)19-4;1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2;9-6-3-4(7(10)11)1-2-5(6)8(12)13;9-8-3-6(4-10)1-2-7(8)5-11;8-5-2-1-4(7(10)11)3-6(5)9;1-5(2)3-4-6;1-3-4-2;;;;/h5-10,15-17H,11-14H2,1-4H3,(H,32,34)(H,33,35);1-9H,(H,24,26)(H,25,27)(H,28,29)(H,30,31);5-7H,1-4H3;3-5H,1-2H3;1-3H,(H,10,11)(H,12,13);1-5H;1-3H,8-9H2,(H,10,11);6H,3-4H2,1-2H3;3H,1-2H3;1H4;1H;;1H2/q;;;;;;;;;;;+1;/p-1.

What are the key properties of sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride?

sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride has a molecular weight of 2188.54 g/mol, XLogP of 11.56, 28 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid;3,4-diaminobenzoic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazole-5-carboxylate;dimethyl 2-fluorobenzene-1,4-dicarboxylate;2-fluoro-1-N,4-N-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide;2-fluoroterephthalaldehyde;2-fluoroterephthalic acid;methane;N-methoxymethanamine;hydroxide;hydrochloride is sourced from PubChem (CID 157066557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).