1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate)

C26H31F6N5O7S — CID 87331946

About 1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate)

1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331946) has the molecular formula C26H31F6N5O7S and a molecular weight of 671.62 g/mol. Its IUPAC name is 1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331946
• Molecular Formula: C26H31F6N5O7S
• Molecular Weight: 671.62 g/mol
• Exact Mass: 671.18
• IUPAC Name: 1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate)
• SMILES: CC(=O)CCCCC[C@H](NS(=O)(=O)C1=C[NH+](C)C(C)=N1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C22H29N5O3S.2C2HF3O2/c1-16(28)10-6-4-9-13-19(26-31(29,30)21-15-27(3)17(2)24-21)22-23-14-20(25-22)18-11-7-5-8-12-18;2*3-2(4,5)1(6)7/h5,7-8,11-12,14-15,19,26H,4,6,9-10,13H2,1-3H3,(H,23,25);2*(H,6,7)/t19-;;/m0../s1
• InChIKey: XXZJMCMESRPXAU-TXEPZDRESA-N
• XLogP: -0.87
• TPSA: 189.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.62
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate) (CID 87331946) is 1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCC[C@H](NS(=O)(=O)C1=C[NH+](C)C(C)=N1)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 1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is XXZJMCMESRPXAU-TXEPZDRESA-N. The full InChI is InChI=1S/C22H29N5O3S.2C2HF3O2/c1-16(28)10-6-4-9-13-19(26-31(29,30)21-15-27(3)17(2)24-21)22-23-14-20(25-22)18-11-7-5-8-12-18;2*3-2(4,5)1(6)7/h5,7-8,11-12,14-15,19,26H,4,6,9-10,13H2,1-3H3,(H,23,25);2*(H,6,7)/t19-;;/m0../s1.

What are the key properties of 1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate)?

1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 671.62 g/mol, XLogP of -0.87, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).