[1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium

C15H21F6N3O5S2+2 — CID 90074145

IUPAC[1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium
SMILESC=C(C)C(OCCn1cc[n+](CCCC)c1)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H21F6N3O5S2/c1-4-5-6-22-7-8-23(11-22)9-10-29-13(12(2)3)24(30(25,26)14(16,17)18)31(27,28)15(19,20)21/h7-8,11H,2,4-6,9-10H2,1,3H3/q+2
InChIKeyIHVCQNDTFATDCU-UHFFFAOYSA-N
MW501.47 g/mol
LogP2.28
Rot. Bonds9

About [1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium

[1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium (PubChem CID 90074145) has the molecular formula C15H21F6N3O5S2+2 and a molecular weight of 501.47 g/mol. Its IUPAC name is [1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium.

Molecular Properties

Compound Name[1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium
PubChem CID90074145
Molecular FormulaC15H21F6N3O5S2+2
Molecular Weight501.47 g/mol
Exact Mass501.08
IUPAC Name[1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium
SMILESC=C(C)C(OCCn1cc[n+](CCCC)c1)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H21F6N3O5S2/c1-4-5-6-22-7-8-23(11-22)9-10-29-13(12(2)3)24(30(25,26)14(16,17)18)31(27,28)15(19,20)21/h7-8,11H,2,4-6,9-10H2,1,3H3/q+2
InChIKeyIHVCQNDTFATDCU-UHFFFAOYSA-N
XLogP2.28
TPSA89.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide
CID 90046870
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 91820734
1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
CID 102407090
2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate
CID 89309994
2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159918229
1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
CID 168720001
1-butyl-3-ethylimidazol-1-ium
CID 10313448
4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
CID 11339599
1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide
CID 169209876
1,3-bis(3-pentoxypropyl)imidazol-1-ium
CID 170168188
1,3-dioctylimidazol-1-ium acetate
CID 142550854

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium?
The IUPAC name of [1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium (CID 90074145) is [1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium.
What is the SMILES notation for [1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium?
The canonical SMILES for [1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium is C=C(C)C(OCCn1cc[n+](CCCC)c1)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of [1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium?
The InChIKey is IHVCQNDTFATDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F6N3O5S2/c1-4-5-6-22-7-8-23(11-22)9-10-29-13(12(2)3)24(30(25,26)14(16,17)18)31(27,28)15(19,20)21/h7-8,11H,2,4-6,9-10H2,1,3H3/q+2.
What are the key properties of [1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium?
[1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium has a molecular weight of 501.47 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium is sourced from PubChem (CID 90074145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).