bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide

C27H33F6N5O7S — CID 87331702

About bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide

bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide (PubChem CID 87331702) has the molecular formula C27H33F6N5O7S and a molecular weight of 685.64 g/mol. Its IUPAC name is bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide.

Molecular Properties

• Compound Name: bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide
• PubChem CID: 87331702
• Molecular Formula: C27H33F6N5O7S
• Molecular Weight: 685.64 g/mol
• Exact Mass: 685.20
• IUPAC Name: bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide
• SMILES: CC(=O)CCCCC[C@H](NS(=O)(=O)C1=C(C)[NH+](C)N=C1C)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H31N5O3S.2C2HF3O2/c1-16(29)11-7-5-10-14-20(23-24-15-21(25-23)19-12-8-6-9-13-19)27-32(30,31)22-17(2)26-28(4)18(22)3;2*3-2(4,5)1(6)7/h6,8-9,12-13,15,20,27H,5,7,10-11,14H2,1-4H3,(H,24,25);2*(H,6,7)/t20-;;/m0../s1
• InChIKey: FFLLMGHMWSYTEF-FJSYBICCSA-N
• XLogP: -0.48
• TPSA: 189.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.64
LogP ≤ 5	-0.48
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 bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide?

The IUPAC name of bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide (CID 87331702) is bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide.

What is the SMILES notation for bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide?

The canonical SMILES for bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide is CC(=O)CCCCC[C@H](NS(=O)(=O)C1=C(C)[NH+](C)N=C1C)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 bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide?

The InChIKey is FFLLMGHMWSYTEF-FJSYBICCSA-N. The full InChI is InChI=1S/C23H31N5O3S.2C2HF3O2/c1-16(29)11-7-5-10-14-20(23-24-15-21(25-23)19-12-8-6-9-13-19)27-32(30,31)22-17(2)26-28(4)18(22)3;2*3-2(4,5)1(6)7/h6,8-9,12-13,15,20,27H,5,7,10-11,14H2,1-4H3,(H,24,25);2*(H,6,7)/t20-;;/m0../s1.

What are the key properties of bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide?

bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide has a molecular weight of 685.64 g/mol, XLogP of -0.48, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2,2-trifluoroacetate);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide is sourced from PubChem (CID 87331702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).