2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)

C34H43ClF6N4O6 — CID 10842777

About 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)

2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate) (PubChem CID 10842777) has the molecular formula C34H43ClF6N4O6 and a molecular weight of 753.18 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)
• PubChem CID: 10842777
• Molecular Formula: C34H43ClF6N4O6
• Molecular Weight: 753.18 g/mol
• Exact Mass: 752.28
• IUPAC Name: 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)
• SMILES: Clc1ccc(OCc2nc3c(OCCCC4CC[NH2+]CC4)cccc3n2CCCC2CCC[NH2+]C2)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H41ClN4O2.2C2HF3O2/c31-25-10-12-26(13-11-25)37-22-29-34-30-27(35(29)19-3-6-24-5-2-16-33-21-24)8-1-9-28(30)36-20-4-7-23-14-17-32-18-15-23;2*3-2(4,5)1(6)7/h1,8-13,23-24,32-33H,2-7,14-22H2;2*(H,6,7)
• InChIKey: AKDXUVDFCOPOGH-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 149.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.18
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate) (CID 10842777) is 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate) is Clc1ccc(OCc2nc3c(OCCCC4CC[NH2+]CC4)cccc3n2CCCC2CCC[NH2+]C2)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)?

The InChIKey is AKDXUVDFCOPOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN4O2.2C2HF3O2/c31-25-10-12-26(13-11-25)37-22-29-34-30-27(35(29)19-3-6-24-5-2-16-33-21-24)8-1-9-28(30)36-20-4-7-23-14-17-32-18-15-23;2*3-2(4,5)1(6)7/h1,8-13,23-24,32-33H,2-7,14-22H2;2*(H,6,7).

What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)?

2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate) has a molecular weight of 753.18 g/mol, XLogP of 2.75, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 10842777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).