N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)

C29H37F6N5O7 — CID 87331299

About N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)

N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331299) has the molecular formula C29H37F6N5O7 and a molecular weight of 681.63 g/mol. Its IUPAC name is N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331299
• Molecular Formula: C29H37F6N5O7
• Molecular Weight: 681.63 g/mol
• Exact Mass: 681.26
• IUPAC Name: N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CONC(=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/C25H35N5O3.2C2HF3O2/c1-33-29-22(31)11-7-3-6-10-20(23-26-18-21(27-23)19-8-4-2-5-9-19)28-24(32)25-12-15-30(16-13-25)17-14-25;2*3-2(4,5)1(6)7/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3,(H,26,27)(H,28,32)(H,29,31);2*(H,6,7)/t20-;;/m0../s1
• InChIKey: AHVOGMHZEZYVDA-FJSYBICCSA-N
• XLogP: -1.26
• TPSA: 181.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.63
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331299) is N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) is CONC(=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 N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is AHVOGMHZEZYVDA-FJSYBICCSA-N. The full InChI is InChI=1S/C25H35N5O3.2C2HF3O2/c1-33-29-22(31)11-7-3-6-10-20(23-26-18-21(27-23)19-8-4-2-5-9-19)28-24(32)25-12-15-30(16-13-25)17-14-25;2*3-2(4,5)1(6)7/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3,(H,26,27)(H,28,32)(H,29,31);2*(H,6,7)/t20-;;/m0../s1.

What are the key properties of N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)?

N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 681.63 g/mol, XLogP of -1.26, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-7-(methoxyamino)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)heptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).