[3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium

C15H21F6N3O7S2+2 — CID 87084059

IUPAC[3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium
SMILESCCCCOC(=O)C(C)(C(OC)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1[nH]cc[n+]1C
InChIInChI=1S/C15H20F6N3O7S2/c1-5-6-9-31-12(25)13(2,10-22-7-8-23(10)3)11(30-4)24(32(26,27)14(16,17)18)33(28,29)15(19,20)21/h7-8H,5-6,9H2,1-4H3/q+1/p+1
InChIKeySLDFDVPTCXWMCK-UHFFFAOYSA-O
MW533.47 g/mol
LogP1.20
Rot. Bonds8

About [3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium

[3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium (PubChem CID 87084059) has the molecular formula C15H21F6N3O7S2+2 and a molecular weight of 533.47 g/mol. Its IUPAC name is [3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium.

Molecular Properties

Compound Name[3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium
PubChem CID87084059
Molecular FormulaC15H21F6N3O7S2+2
Molecular Weight533.47 g/mol
Exact Mass533.07
IUPAC Name[3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium
SMILESCCCCOC(=O)C(C)(C(OC)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1[nH]cc[n+]1C
InChIInChI=1S/C15H20F6N3O7S2/c1-5-6-9-31-12(25)13(2,10-22-7-8-23(10)3)11(30-4)24(32(26,27)14(16,17)18)33(28,29)15(19,20)21/h7-8H,5-6,9H2,1-4H3/q+1/p+1
InChIKeySLDFDVPTCXWMCK-UHFFFAOYSA-O
XLogP1.20
TPSA126.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79798085
butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 11117391
butyl (3R)-3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate
CID 151232274
2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate
CID 87551991
1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide
CID 87076146
pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
butyl 2-iodo-2-methylpropanoate
CID 87865989
butyl N-(butoxycarbonylsulfamoyl)carbamate
CID 71414094
butyl N-chlorosulfonylcarbamate
CID 55279204
butyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 132577582
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
tetracosyl 2,2,2-trifluoroacetate
CID 91692950

Frequently Asked Questions

What is the IUPAC name of [3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium?
The IUPAC name of [3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium (CID 87084059) is [3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium.
What is the SMILES notation for [3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium?
The canonical SMILES for [3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium is CCCCOC(=O)C(C)(C(OC)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1[nH]cc[n+]1C.
What is the InChIKey of [3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium?
The InChIKey is SLDFDVPTCXWMCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20F6N3O7S2/c1-5-6-9-31-12(25)13(2,10-22-7-8-23(10)3)11(30-4)24(32(26,27)14(16,17)18)33(28,29)15(19,20)21/h7-8H,5-6,9H2,1-4H3/q+1/p+1.
What are the key properties of [3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium?
[3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium has a molecular weight of 533.47 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-1-methoxy-2-methyl-2-(3-methyl-1H-imidazol-3-ium-2-yl)-3-oxopropylidene]-bis(trifluoromethylsulfonyl)azanium is sourced from PubChem (CID 87084059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).