(7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)

C28H34F6N4O7 — CID 87331715

About (7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)

(7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate) (PubChem CID 87331715) has the molecular formula C28H34F6N4O7 and a molecular weight of 652.59 g/mol. Its IUPAC name is (7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: (7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331715
• Molecular Formula: C28H34F6N4O7
• Molecular Weight: 652.59 g/mol
• Exact Mass: 652.23
• IUPAC Name: (7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)
• SMILES: O=C(O)CCCCC[C@H](NC(=O)C12CC[NH+](CC1)CC2)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H32N4O3.2C2HF3O2/c29-21(30)10-6-2-5-9-19(22-25-17-20(26-22)18-7-3-1-4-8-18)27-23(31)24-11-14-28(15-12-24)16-13-24;2*3-2(4,5)1(6)7/h1,3-4,7-8,17,19H,2,5-6,9-16H2,(H,25,26)(H,27,31)(H,29,30);2*(H,6,7)/t19-;;/m0../s1
• InChIKey: WDFHPLIUGANODW-TXEPZDRESA-N
• XLogP: -0.85
• TPSA: 180.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.59
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	4
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 (7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)?

The IUPAC name of (7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate) (CID 87331715) is (7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for (7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for (7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate) is O=C(O)CCCCC[C@H](NC(=O)C12CC[NH+](CC1)CC2)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of (7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)?

The InChIKey is WDFHPLIUGANODW-TXEPZDRESA-N. The full InChI is InChI=1S/C24H32N4O3.2C2HF3O2/c29-21(30)10-6-2-5-9-19(22-25-17-20(26-22)18-7-3-1-4-8-18)27-23(31)24-11-14-28(15-12-24)16-13-24;2*3-2(4,5)1(6)7/h1,3-4,7-8,17,19H,2,5-6,9-16H2,(H,25,26)(H,27,31)(H,29,30);2*(H,6,7)/t19-;;/m0../s1.

What are the key properties of (7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate)?

(7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate) has a molecular weight of 652.59 g/mol, XLogP of -0.85, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(1-azoniabicyclo[2.2.2]octane-4-carbonylamino)-7-(5-phenyl-1H-imidazol-1-ium-2-yl)heptanoic acid;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).