2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium

C126H152N20O3+4 — CID 158514948

About 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium

2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium (PubChem CID 158514948) has the molecular formula C126H152N20O3+4 and a molecular weight of 1994.74 g/mol. Its IUPAC name is 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium.

Molecular Properties

• Compound Name: 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium
• PubChem CID: 158514948
• Molecular Formula: C126H152N20O3+4
• Molecular Weight: 1994.74 g/mol
• Exact Mass: 1993.23
• IUPAC Name: 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1N1C=CN(C(C)(C)c2cccn2C)[C@@H]1C.Cc1ccc2c(n1)oc1ccc(C)c(C(C)(C)N3c4ccccc4N(c4c5ccccc5n(C(C)C)[n+]4C)[C@H]3C)c12.Cc1ccc2c(n1)oc1ccc(C)c(C(C)(C)N3c4ccccc4N(c4c[n+](C(C)C)c(C)n4C)[C@H]3C)c12.Cc1ccc2c(n1)oc1ccc(C)c(C(C)(C)N3c4ccccc4N(c4cc[n+](C(C)C)n4C)[C@H]3C)c12
• InChI: InChI=1S/C35H38N5O.C32H38N5O.C31H36N5O.C28H40N5/c1-21(2)40-27-14-10-9-13-25(27)34(37(40)8)38-24(5)39(29-16-12-11-15-28(29)38)35(6,7)32-22(3)17-20-30-31(32)26-19-18-23(4)36-33(26)41-30;1-19(2)35-18-28(34(9)22(35)5)36-23(6)37(26-13-11-10-12-25(26)36)32(7,8)30-20(3)14-17-27-29(30)24-16-15-21(4)33-31(24)38-27;1-19(2)34-18-17-27(33(34)8)35-22(5)36(25-12-10-9-11-24(25)35)31(6,7)29-20(3)13-16-26-28(29)23-15-14-21(4)32-30(23)37-26;1-20(2)23-12-10-13-24(21(3)4)26(23)32-17-16-30(9)27(32)31-18-19-33(22(31)5)28(6,7)25-14-11-15-29(25)8/h9-21,24H,1-8H3;10-19,23H,1-9H3;9-19,22H,1-8H3;10-22H,1-9H3/q4*+1/t24-;23-;2*22-/m1111/s1
• InChIKey: RTTBJBKMSIHNAV-DIVZCKBUSA-N
• XLogP: 28.36
• TPSA: 144.18 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1994.74
LogP ≤ 5	28.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium?

The IUPAC name of 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium (CID 158514948) is 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium.

What is the SMILES notation for 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium?

The canonical SMILES for 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium is CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1N1C=CN(C(C)(C)c2cccn2C)[C@@H]1C.Cc1ccc2c(n1)oc1ccc(C)c(C(C)(C)N3c4ccccc4N(c4c5ccccc5n(C(C)C)[n+]4C)[C@H]3C)c12.Cc1ccc2c(n1)oc1ccc(C)c(C(C)(C)N3c4ccccc4N(c4c[n+](C(C)C)c(C)n4C)[C@H]3C)c12.Cc1ccc2c(n1)oc1ccc(C)c(C(C)(C)N3c4ccccc4N(c4cc[n+](C(C)C)n4C)[C@H]3C)c12.

What is the InChIKey of 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium?

The InChIKey is RTTBJBKMSIHNAV-DIVZCKBUSA-N. The full InChI is InChI=1S/C35H38N5O.C32H38N5O.C31H36N5O.C28H40N5/c1-21(2)40-27-14-10-9-13-25(27)34(37(40)8)38-24(5)39(29-16-12-11-15-28(29)38)35(6,7)32-22(3)17-20-30-31(32)26-19-18-23(4)36-33(26)41-30;1-19(2)35-18-28(34(9)22(35)5)36-23(6)37(26-13-11-10-12-25(26)36)32(7,8)30-20(3)14-17-27-29(30)24-16-15-21(4)33-31(24)38-27;1-19(2)34-18-17-27(33(34)8)35-22(5)36(25-12-10-9-11-24(25)35)31(6,7)29-20(3)13-16-26-28(29)23-15-14-21(4)32-30(23)37-26;1-20(2)23-12-10-13-24(21(3)4)26(23)32-17-16-30(9)27(32)31-18-19-33(22(31)5)28(6,7)25-14-11-15-29(25)8/h9-21,24H,1-8H3;10-19,23H,1-9H3;9-19,22H,1-8H3;10-22H,1-9H3/q4*+1/t24-;23-;2*22-/m1111/s1.

What are the key properties of 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium?

2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium has a molecular weight of 1994.74 g/mol, XLogP of 28.36, 18 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium is sourced from PubChem (CID 158514948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).