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

C21H25F6N3O5 — CID 86627948

IUPAC[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESCC(=O)CCCCC[C@H]([NH3+])C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H23N3O.2C2HF3O2/c1-13(21)8-4-2-7-11-15(18)17-19-12-16(20-17)14-9-5-3-6-10-14;2*3-2(4,5)1(6)7/h3,5-6,9-10,12,15H,2,4,7-8,11,18H2,1H3,(H,19,20);2*(H,6,7)/t15-;;/m0../s1
InChIKeyMMCGENQTMHTKDD-CKUXDGONSA-N
MW513.44 g/mol
LogP-0.29
Rot. Bonds8

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

[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 86627948) has the molecular formula C21H25F6N3O5 and a molecular weight of 513.44 g/mol. Its IUPAC name is [(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate)
PubChem CID86627948
Molecular FormulaC21H25F6N3O5
Molecular Weight513.44 g/mol
Exact Mass513.17
IUPAC Name[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESCC(=O)CCCCC[C@H]([NH3+])C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H23N3O.2C2HF3O2/c1-13(21)8-4-2-7-11-15(18)17-19-12-16(20-17)14-9-5-3-6-10-14;2*3-2(4,5)1(6)7/h3,5-6,9-10,12,15H,2,4,7-8,11,18H2,1H3,(H,19,20);2*(H,6,7)/t15-;;/m0../s1
InChIKeyMMCGENQTMHTKDD-CKUXDGONSA-N
XLogP-0.29
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate) with MolForge

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Related Compounds

2-[(1S)-1-({[[2-(Dimethylammonio)ethyl](methyl)amino]-sulfonyl}amino)-7-oxooctyl]-5-phenyl-1H-imidazol-1-ium bis(trifluoroacetate)
CID 86627953
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331272
3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;2,2,2-trifluoroacetate
CID 87331318
1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
CID 87331355
1-methyl-3-({[(1S)-7-oxo-1-(5-phenyl-1h-imidazol-1-ium-2-yl)octyl]amino}carbonyl)piperidinium bis(trifluoroacetate)
CID 87331381
6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;2,2,2-trifluoroacetate
CID 87331422
N-[(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 87331471
N-[1-(4,5-diphenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 87331525
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-3-piperidin-1-ium-1-ylpropanamide;2,2,2-trifluoroacetate
CID 87331539
1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 87331634
1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 87331668
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

Frequently Asked Questions

What is the IUPAC name of [(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of [(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate) (CID 86627948) is [(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for [(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for [(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCC[C@H]([NH3+])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 [(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is MMCGENQTMHTKDD-CKUXDGONSA-N. The full InChI is InChI=1S/C17H23N3O.2C2HF3O2/c1-13(21)8-4-2-7-11-15(18)17-19-12-16(20-17)14-9-5-3-6-10-14;2*3-2(4,5)1(6)7/h3,5-6,9-10,12,15H,2,4,7-8,11,18H2,1H3,(H,19,20);2*(H,6,7)/t15-;;/m0../s1.
What are the key properties of [(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate)?
[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 513.44 g/mol, XLogP of -0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 86627948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).