N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

C32H39F6N5O6 — CID 87331332

About N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331332) has the molecular formula C32H39F6N5O6 and a molecular weight of 703.68 g/mol. Its IUPAC name is N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331332
• Molecular Formula: C32H39F6N5O6
• Molecular Weight: 703.68 g/mol
• Exact Mass: 703.28
• IUPAC Name: N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)C1=NC=C(c2cc3ccccc3cn2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C28H37N5O2.2C2HF3O2/c1-3-23(34)11-5-4-6-12-24(32-28(35)20-13-15-33(2)16-14-20)27-30-19-26(31-27)25-17-21-9-7-8-10-22(21)18-29-25;2*3-2(4,5)1(6)7/h7-10,17-20,24H,3-6,11-16H2,1-2H3,(H,30,31)(H,32,35);2*(H,6,7)/t24-;;/m0../s1
• InChIKey: MEYCQCFPGUJSHW-ASMAMLKCSA-N
• XLogP: 0.44
• TPSA: 172.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.68
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	3
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 N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331332) is N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)C1=NC=C(c2cc3ccccc3cn2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is MEYCQCFPGUJSHW-ASMAMLKCSA-N. The full InChI is InChI=1S/C28H37N5O2.2C2HF3O2/c1-3-23(34)11-5-4-6-12-24(32-28(35)20-13-15-33(2)16-14-20)27-30-19-26(31-27)25-17-21-9-7-8-10-22(21)18-29-25;2*3-2(4,5)1(6)7/h7-10,17-20,24H,3-6,11-16H2,1-2H3,(H,30,31)(H,32,35);2*(H,6,7)/t24-;;/m0../s1.

What are the key properties of N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 703.68 g/mol, XLogP of 0.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(5-isoquinolin-3-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).