dimethyl-[2-[methyl-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)

C26H37F6N5O7S — CID 86627953

About dimethyl-[2-[methyl-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)

dimethyl-[2-[methyl-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 86627953) has the molecular formula C26H37F6N5O7S and a molecular weight of 677.67 g/mol. Its IUPAC name is dimethyl-[2-[methyl-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: dimethyl-[2-[methyl-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 86627953
• Molecular Formula: C26H37F6N5O7S
• Molecular Weight: 677.67 g/mol
• Exact Mass: 677.23
• IUPAC Name: dimethyl-[2-[methyl-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)
• SMILES: CC(=O)CCCCC[C@H](NS(=O)(=O)N(C)CC[NH+](C)C)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C22H35N5O3S.2C2HF3O2/c1-18(28)11-7-5-10-14-20(25-31(29,30)27(4)16-15-26(2)3)22-23-17-21(24-22)19-12-8-6-9-13-19;2*3-2(4,5)1(6)7/h6,8-9,12-13,17,20,25H,5,7,10-11,14-16H2,1-4H3,(H,23,24);2*(H,6,7)/t20-;;/m0../s1
• InChIKey: NITRXWRJLXMOAD-FJSYBICCSA-N
• XLogP: -1.62
• TPSA: 180.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.67
LogP ≤ 5	-1.62
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 dimethyl-[2-[methyl-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of dimethyl-[2-[methyl-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate) (CID 86627953) is dimethyl-[2-[methyl-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for dimethyl-[2-[methyl-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)?

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

The InChIKey is NITRXWRJLXMOAD-FJSYBICCSA-N. The full InChI is InChI=1S/C22H35N5O3S.2C2HF3O2/c1-18(28)11-7-5-10-14-20(25-31(29,30)27(4)16-15-26(2)3)22-23-17-21(24-22)19-12-8-6-9-13-19;2*3-2(4,5)1(6)7/h6,8-9,12-13,17,20,25H,5,7,10-11,14-16H2,1-4H3,(H,23,24);2*(H,6,7)/t20-;;/m0../s1.

What are the key properties of dimethyl-[2-[methyl-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate)?

dimethyl-[2-[methyl-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 677.67 g/mol, XLogP of -1.62, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-[methyl-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]amino]ethyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 86627953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).