3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)

C36H40F6N4O6 — CID 87332139

About 3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)

3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87332139) has the molecular formula C36H40F6N4O6 and a molecular weight of 738.73 g/mol. Its IUPAC name is 3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87332139
• Molecular Formula: C36H40F6N4O6
• Molecular Weight: 738.73 g/mol
• Exact Mass: 738.29
• IUPAC Name: 3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)CC[NH+]1C(CC)=Nc2ccccc21)c1cc(-c2ccccc2)cc[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H38N4O2.2C2HF3O2/c1-3-26(37)15-9-6-10-16-27(29-23-25(19-21-33-29)24-13-7-5-8-14-24)35-32(38)20-22-36-30-18-12-11-17-28(30)34-31(36)4-2;2*3-2(4,5)1(6)7/h5,7-8,11-14,17-19,21,23,27H,3-4,6,9-10,15-16,20,22H2,1-2H3,(H,35,38);2*(H,6,7)/t27-;;/m0../s1
• InChIKey: DJAPWQBQRLKFHA-LPCSYZHESA-N
• XLogP: 3.91
• TPSA: 157.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.73
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate) (CID 87332139) is 3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)CC[NH+]1C(CC)=Nc2ccccc21)c1cc(-c2ccccc2)cc[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is DJAPWQBQRLKFHA-LPCSYZHESA-N. The full InChI is InChI=1S/C32H38N4O2.2C2HF3O2/c1-3-26(37)15-9-6-10-16-27(29-23-25(19-21-33-29)24-13-7-5-8-14-24)35-32(38)20-22-36-30-18-12-11-17-28(30)34-31(36)4-2;2*3-2(4,5)1(6)7/h5,7-8,11-14,17-19,21,23,27H,3-4,6,9-10,15-16,20,22H2,1-2H3,(H,35,38);2*(H,6,7)/t27-;;/m0../s1.

What are the key properties of 3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)?

3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 738.73 g/mol, XLogP of 3.91, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethyl-1H-benzimidazol-1-ium-1-yl)-N-[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87332139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).