(2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium

C135H147N15O5+4 — CID 159612812

About (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium

(2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium (PubChem CID 159612812) has the molecular formula C135H147N15O5+4 and a molecular weight of 2059.76 g/mol. Its IUPAC name is (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium.

Molecular Properties

• Compound Name: (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium
• PubChem CID: 159612812
• Molecular Formula: C135H147N15O5+4
• Molecular Weight: 2059.76 g/mol
• Exact Mass: 2058.17
• IUPAC Name: (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium
• SMILES: Cc1ccc2oc3ccccc3c2c1C(C)(C)N1c2ccccc2N(c2c[n+](C(C)C)c(C)n2C)[C@H]1C.Cc1ccc2oc3ccccc3c2c1C(C)(C)N1c2ccccc2N(c2cc[n+](C(C)C)n2C)[C@H]1C.Cc1ccc2oc3ccccc3c2c1C(C)(C)N1c2ccccc2N(c2n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]2C)[C@H]1C.Cc1ccc2oc3ccccc3c2c1C(C)(C)N1c2ccccc2N(c2occ[n+]2C)[C@H]1C
• InChI: InChI=1S/C44H47N4O.C32H37N4O.C31H35N4O.C28H28N3O2/c1-27(2)31-18-16-19-32(28(3)4)42(31)47-35-21-12-11-20-34(35)45(9)43(47)46-30(6)48(37-23-14-13-22-36(37)46)44(7,8)41-29(5)25-26-39-40(41)33-17-10-15-24-38(33)49-39;1-20(2)34-19-29(33(8)22(34)4)35-23(5)36(26-15-11-10-14-25(26)35)32(6,7)31-21(3)17-18-28-30(31)24-13-9-12-16-27(24)37-28;1-20(2)33-19-18-28(32(33)7)34-22(4)35(25-14-10-9-13-24(25)34)31(5,6)30-21(3)16-17-27-29(30)23-12-8-11-15-26(23)36-27;1-18-14-15-24-25(20-10-6-9-13-23(20)33-24)26(18)28(3,4)31-19(2)30(27-29(5)16-17-32-27)21-11-7-8-12-22(21)31/h10-28,30H,1-9H3;9-20,23H,1-8H3;8-20,22H,1-7H3;6-17,19H,1-5H3/q4*+1/t30-;23-;22-;19-/m1111/s1
• InChIKey: GWLVBSCYJGGDKL-CVUIPUJGSA-N
• XLogP: 32.69
• TPSA: 121.93 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2059.76
LogP ≤ 5	32.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium?

The IUPAC name of (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium (CID 159612812) is (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium.

What is the SMILES notation for (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium?

The canonical SMILES for (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium is Cc1ccc2oc3ccccc3c2c1C(C)(C)N1c2ccccc2N(c2c[n+](C(C)C)c(C)n2C)[C@H]1C.Cc1ccc2oc3ccccc3c2c1C(C)(C)N1c2ccccc2N(c2cc[n+](C(C)C)n2C)[C@H]1C.Cc1ccc2oc3ccccc3c2c1C(C)(C)N1c2ccccc2N(c2n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]2C)[C@H]1C.Cc1ccc2oc3ccccc3c2c1C(C)(C)N1c2ccccc2N(c2occ[n+]2C)[C@H]1C.

What is the InChIKey of (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium?

The InChIKey is GWLVBSCYJGGDKL-CVUIPUJGSA-N. The full InChI is InChI=1S/C44H47N4O.C32H37N4O.C31H35N4O.C28H28N3O2/c1-27(2)31-18-16-19-32(28(3)4)42(31)47-35-21-12-11-20-34(35)45(9)43(47)46-30(6)48(37-23-14-13-22-36(37)46)44(7,8)41-29(5)25-26-39-40(41)33-17-10-15-24-38(33)49-39;1-20(2)34-19-29(33(8)22(34)4)35-23(5)36(26-15-11-10-14-25(26)35)32(6,7)31-21(3)17-18-28-30(31)24-13-9-12-16-27(24)37-28;1-20(2)33-19-18-28(32(33)7)34-22(4)35(25-14-10-9-13-24(25)34)31(5,6)30-21(3)16-17-27-29(30)23-12-8-11-15-26(23)36-27;1-18-14-15-24-25(20-10-6-9-13-23(20)33-24)26(18)28(3,4)31-19(2)30(27-29(5)16-17-32-27)21-11-7-8-12-22(21)31/h10-28,30H,1-9H3;9-20,23H,1-8H3;8-20,22H,1-7H3;6-17,19H,1-5H3/q4*+1/t30-;23-;22-;19-/m1111/s1.

What are the key properties of (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium?

(2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium has a molecular weight of 2059.76 g/mol, XLogP of 32.69, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]benzimidazol-3-ium;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium is sourced from PubChem (CID 159612812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).