3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid

C178H161N26O25S6- — CID 158627846

About 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid

3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid (PubChem CID 158627846) has the molecular formula C178H161N26O25S6- and a molecular weight of 3256.80 g/mol. Its IUPAC name is 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

• Compound Name: 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
• PubChem CID: 158627846
• Molecular Formula: C178H161N26O25S6-
• Molecular Weight: 3256.80 g/mol
• Exact Mass: 3254.05
• IUPAC Name: 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
• SMILES: CCCCC(CC)CCc1nc2ccccc2[nH]1.CCCCC(CC)CCc1nc2ccccc2o1.CCc1nc2ccccc2[nH]1.CCc1nc2ccccc2o1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)c([N+](=O)[O-])c3)[nH]c2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cc3)oc2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)o3)[nH]c2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1.O=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)cc3)n(Cc3ccccc3)c2c1
• InChI: InChI=1S/C34H26N4O6S2.C33H26N4O4S.C21H15N5O5S.C21H15N3O4S.C19H14N4O4S.C16H24N2.C16H23NO.C9H10N2.C9H9NO/c39-45(40)44-27-15-17-29-31(19-27)37(21-23-7-3-1-4-8-23)33(35-29)25-11-13-26(14-12-25)34-36-30-18-16-28(46(41,42)43)20-32(30)38(34)22-24-9-5-2-6-10-24;1-22-12-14-26-28(18-22)36(20-23-8-4-2-5-9-23)32(34-26)30-16-17-31(41-30)33-35-27-15-13-25(42(38,39)40)19-29(27)37(33)21-24-10-6-3-7-11-24;1-11-2-6-15-17(8-11)24-20(22-15)12-3-5-14(19(9-12)26(27)28)21-23-16-7-4-13(32(29,30)31)10-18(16)25-21;1-12-2-8-17-19(10-12)28-21(24-17)14-5-3-13(4-6-14)20-22-16-9-7-15(29(25,26)27)11-18(16)23-20;1-10-2-4-12-14(8-10)22-18(20-12)16-6-7-17(27-16)19-21-13-5-3-11(28(24,25)26)9-15(13)23-19;2*1-3-5-8-13(4-2)11-12-16-17-14-9-6-7-10-15(14)18-16;2*1-2-9-10-7-5-3-4-6-8(7)11-9/h1-20H,21-22H2,(H,39,40)(H,41,42,43);2-19H,20-21H2,1H3,(H,38,39,40);2-10H,1H3,(H,22,24)(H,23,25)(H,29,30,31);2-11H,1H3,(H,22,23)(H,25,26,27);2-9H,1H3,(H,20,22)(H,21,23)(H,24,25,26);6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,17,18);6-7,9-10,13H,3-5,8,11-12H2,1-2H3;3-6H,2H2,1H3,(H,10,11);3-6H,2H2,1H3/p-1
• InChIKey: BFEUOMDHZTUOSI-UHFFFAOYSA-M
• XLogP: 40.16
• TPSA: 740.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 42
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3256.80
LogP ≤ 5	40.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?

The IUPAC name of 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid (CID 158627846) is 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid.

What is the SMILES notation for 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?

The canonical SMILES for 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid is CCCCC(CC)CCc1nc2ccccc2[nH]1.CCCCC(CC)CCc1nc2ccccc2o1.CCc1nc2ccccc2[nH]1.CCc1nc2ccccc2o1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)c([N+](=O)[O-])c3)[nH]c2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cc3)oc2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)o3)[nH]c2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1.O=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)cc3)n(Cc3ccccc3)c2c1.

What is the InChIKey of 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?

The InChIKey is BFEUOMDHZTUOSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H26N4O6S2.C33H26N4O4S.C21H15N5O5S.C21H15N3O4S.C19H14N4O4S.C16H24N2.C16H23NO.C9H10N2.C9H9NO/c39-45(40)44-27-15-17-29-31(19-27)37(21-23-7-3-1-4-8-23)33(35-29)25-11-13-26(14-12-25)34-36-30-18-16-28(46(41,42)43)20-32(30)38(34)22-24-9-5-2-6-10-24;1-22-12-14-26-28(18-22)36(20-23-8-4-2-5-9-23)32(34-26)30-16-17-31(41-30)33-35-27-15-13-25(42(38,39)40)19-29(27)37(33)21-24-10-6-3-7-11-24;1-11-2-6-15-17(8-11)24-20(22-15)12-3-5-14(19(9-12)26(27)28)21-23-16-7-4-13(32(29,30)31)10-18(16)25-21;1-12-2-8-17-19(10-12)28-21(24-17)14-5-3-13(4-6-14)20-22-16-9-7-15(29(25,26)27)11-18(16)23-20;1-10-2-4-12-14(8-10)22-18(20-12)16-6-7-17(27-16)19-21-13-5-3-11(28(24,25)26)9-15(13)23-19;2*1-3-5-8-13(4-2)11-12-16-17-14-9-6-7-10-15(14)18-16;2*1-2-9-10-7-5-3-4-6-8(7)11-9/h1-20H,21-22H2,(H,39,40)(H,41,42,43);2-19H,20-21H2,1H3,(H,38,39,40);2-10H,1H3,(H,22,24)(H,23,25)(H,29,30,31);2-11H,1H3,(H,22,23)(H,25,26,27);2-9H,1H3,(H,20,22)(H,21,23)(H,24,25,26);6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,17,18);6-7,9-10,13H,3-5,8,11-12H2,1-2H3;3-6H,2H2,1H3,(H,10,11);3-6H,2H2,1H3/p-1.

What are the key properties of 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?

3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid has a molecular weight of 3256.80 g/mol, XLogP of 40.16, 42 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 158627846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).