N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate

C25H30F3N3O5S — CID 87331666

IUPACN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NS(C)(=O)=O)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H29N3O3S.C2HF3O2/c1-3-20(27)11-5-4-6-12-21(26-30(2,28)29)23-24-16-22(25-23)19-14-13-17-9-7-8-10-18(17)15-19;3-2(4,5)1(6)7/h7-10,13-16,21,26H,3-6,11-12H2,1-2H3,(H,24,25);(H,6,7)/t21-;/m0./s1
InChIKeyIRPNJJFLNCMIQS-BOXHHOBZSA-N
MW541.59 g/mol
LogP2.26
Rot. Bonds11

About N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate

N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate (PubChem CID 87331666) has the molecular formula C25H30F3N3O5S and a molecular weight of 541.59 g/mol. Its IUPAC name is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate
PubChem CID87331666
Molecular FormulaC25H30F3N3O5S
Molecular Weight541.59 g/mol
Exact Mass541.19
IUPAC NameN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NS(C)(=O)=O)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H29N3O3S.C2HF3O2/c1-3-20(27)11-5-4-6-12-21(26-30(2,28)29)23-24-16-22(25-23)19-14-13-17-9-7-8-10-18(17)15-19;3-2(4,5)1(6)7/h7-10,13-16,21,26H,3-6,11-12H2,1-2H3,(H,24,25);(H,6,7)/t21-;/m0./s1
InChIKeyIRPNJJFLNCMIQS-BOXHHOBZSA-N
XLogP2.26
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate)
CID 87332190
(7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate
CID 87331728
diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate)
CID 141254994
2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate
CID 87331507
2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate
CID 87379184
9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate
CID 87379150
(3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87331937
2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate
CID 87331248
N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87332186
N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87331948
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate
CID 87331814
2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate)
CID 87331253

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate (CID 87331666) is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NS(C)(=O)=O)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is IRPNJJFLNCMIQS-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H29N3O3S.C2HF3O2/c1-3-20(27)11-5-4-6-12-21(26-30(2,28)29)23-24-16-22(25-23)19-14-13-17-9-7-8-10-18(17)15-19;3-2(4,5)1(6)7/h7-10,13-16,21,26H,3-6,11-12H2,1-2H3,(H,24,25);(H,6,7)/t21-;/m0./s1.
What are the key properties of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate?
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 541.59 g/mol, XLogP of 2.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).