potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid

C150H158BrF3KN16O11+3 — CID 158940349

About potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid

potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid (PubChem CID 158940349) has the molecular formula C150H158BrF3KN16O11+3 and a molecular weight of 2537.01 g/mol. Its IUPAC name is potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid
• PubChem CID: 158940349
• Molecular Formula: C150H158BrF3KN16O11+3
• Molecular Weight: 2537.01 g/mol
• Exact Mass: 2534.11
• IUPAC Name: potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)c1ccccc1-c1ccc(CBr)cc1.CC(C)(C)[O-].CCCc1nc2c(C)cc(-c3[nH]c4ccccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.CCCc1nc2c(C)cc(-c3[nH]c4ccccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.CCCc1nc2c(C)cc(-c3[nH]c4ccccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1.O=C(O)C(F)(F)F.[K+]
• InChI: InChI=1S/2C37H38N4O2.C33H30N4O2.C19H20N4.C18H19BrO2.C4H9O.C2HF3O2.K/c2*1-7-12-33-39-34-24(2)21-27(35-38-30-15-10-11-16-31(30)40(35)6)22-32(34)41(33)23-25-17-19-26(20-18-25)28-13-8-9-14-29(28)36(42)43-37(3,4)5;1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39;1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3;1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14;1-4(2,3)5;3-2(4,5)1(6)7;/h2*8-11,13-22H,7,12,23H2,1-6H3;5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);5-6,8-11H,4,7H2,1-3H3,(H,20,22);4-11H,12H2,1-3H3;1-3H3;(H,6,7);/q;;;;;-1;;+1/p+3
• InChIKey: WQOWIPRIFQNLCX-UHFFFAOYSA-Q
• XLogP: 29.93
• TPSA: 335.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2537.01
LogP ≤ 5	29.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid?

The IUPAC name of potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid (CID 158940349) is potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid?

The canonical SMILES for potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)c1ccccc1-c1ccc(CBr)cc1.CC(C)(C)[O-].CCCc1nc2c(C)cc(-c3[nH]c4ccccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.CCCc1nc2c(C)cc(-c3[nH]c4ccccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.CCCc1nc2c(C)cc(-c3[nH]c4ccccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1.O=C(O)C(F)(F)F.[K+].

What is the InChIKey of potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid?

The InChIKey is WQOWIPRIFQNLCX-UHFFFAOYSA-Q. The full InChI is InChI=1S/2C37H38N4O2.C33H30N4O2.C19H20N4.C18H19BrO2.C4H9O.C2HF3O2.K/c2*1-7-12-33-39-34-24(2)21-27(35-38-30-15-10-11-16-31(30)40(35)6)22-32(34)41(33)23-25-17-19-26(20-18-25)28-13-8-9-14-29(28)36(42)43-37(3,4)5;1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39;1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3;1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14;1-4(2,3)5;3-2(4,5)1(6)7;/h2*8-11,13-22H,7,12,23H2,1-6H3;5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);5-6,8-11H,4,7H2,1-3H3,(H,20,22);4-11H,12H2,1-3H3;1-3H3;(H,6,7);/q;;;;;-1;;+1/p+3.

What are the key properties of potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid?

potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid has a molecular weight of 2537.01 g/mol, XLogP of 29.93, 27 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158940349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).