N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

C34H40F6N4O6 — CID 87331525

About N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331525) has the molecular formula C34H40F6N4O6 and a molecular weight of 714.70 g/mol. Its IUPAC name is N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331525
• Molecular Formula: C34H40F6N4O6
• Molecular Weight: 714.70 g/mol
• Exact Mass: 714.29
• IUPAC Name: N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CC(=O)CCCCCC(NC(=O)C1CC[NH+](C)CC1)C1=NC(c2ccccc2)=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H38N4O2.2C2HF3O2/c1-22(35)12-6-3-11-17-26(31-30(36)25-18-20-34(2)21-19-25)29-32-27(23-13-7-4-8-14-23)28(33-29)24-15-9-5-10-16-24;2*3-2(4,5)1(6)7/h4-5,7-10,13-16,25-26H,3,6,11-12,17-21H2,1-2H3,(H,31,36)(H,32,33);2*(H,6,7)
• InChIKey: UHHVKUSXEICWSP-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.70
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331525) is N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCCC(NC(=O)C1CC[NH+](C)CC1)C1=NC(c2ccccc2)=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is UHHVKUSXEICWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2.2C2HF3O2/c1-22(35)12-6-3-11-17-26(31-30(36)25-18-20-34(2)21-19-25)29-32-27(23-13-7-4-8-14-23)28(33-29)24-15-9-5-10-16-24;2*3-2(4,5)1(6)7/h4-5,7-10,13-16,25-26H,3,6,11-12,17-21H2,1-2H3,(H,31,36)(H,32,33);2*(H,6,7).

What are the key properties of N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 714.70 g/mol, XLogP of 1.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).