1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate

C58H107BF22N13O9P3S3 — CID 158046852

IUPAC1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate
SMILESCCCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CC[N+]1(C)CCCC1.CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1ccc(S(=O)(=O)[O-])cc1.F[B-](F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H19N2.C8H15N2.C7H16N.C7H8O3S.4C6H11N2.2CH4O3S.BF4.3F6P/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-3-4-5-10-7-6-9(2)8-10;1-3-8(2)6-4-5-7-8;1-6-2-4-7(5-3-6)11(8,9)10;4*1-3-8-5-4-7(2)6-8;2*1-5(2,3)4;2-1(3,4)5;3*1-7(2,3,4,5)6/h8-10H,3-7H2,1-2H3;6-8H,3-5H2,1-2H3;3-7H2,1-2H3;2-5H,1H3,(H,8,9,10);4*4-6H,3H2,1-2H3;2*1H3,(H,2,3,4);;;;/q3*+1;;4*+1;;;4*-1/p-3
InChIKeyIMXCYXWDHDMKIY-UHFFFAOYSA-K
MW1748.47 g/mol
LogP16.25
Rot. Bonds14

About 1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate

1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate (PubChem CID 158046852) has the molecular formula C58H107BF22N13O9P3S3 and a molecular weight of 1748.47 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate
PubChem CID158046852
Molecular FormulaC58H107BF22N13O9P3S3
Molecular Weight1748.47 g/mol
Exact Mass1747.64
IUPAC Name1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate
SMILESCCCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CC[N+]1(C)CCCC1.CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1ccc(S(=O)(=O)[O-])cc1.F[B-](F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H19N2.C8H15N2.C7H16N.C7H8O3S.4C6H11N2.2CH4O3S.BF4.3F6P/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-3-4-5-10-7-6-9(2)8-10;1-3-8(2)6-4-5-7-8;1-6-2-4-7(5-3-6)11(8,9)10;4*1-3-8-5-4-7(2)6-8;2*1-5(2,3)4;2-1(3,4)5;3*1-7(2,3,4,5)6/h8-10H,3-7H2,1-2H3;6-8H,3-5H2,1-2H3;3-7H2,1-2H3;2-5H,1H3,(H,8,9,10);4*4-6H,3H2,1-2H3;2*1H3,(H,2,3,4);;;;/q3*+1;;4*+1;;;4*-1/p-3
InChIKeyIMXCYXWDHDMKIY-UHFFFAOYSA-K
XLogP16.25
TPSA224.46 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.47
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate with MolForge

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Related Compounds

4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium
CID 21260126
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-decyl-3-methylimidazol-3-ium;rhodium;tetrafluoroborate
CID 11269922
1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid
CID 174795224
tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate
CID 175247115
1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate
CID 22251185
4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile
CID 154726167
benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium)
CID 140766318
1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate (CID 158046852) is 1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate is CCCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CC[N+]1(C)CCCC1.CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1ccc(S(=O)(=O)[O-])cc1.F[B-](F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate?
The InChIKey is IMXCYXWDHDMKIY-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H19N2.C8H15N2.C7H16N.C7H8O3S.4C6H11N2.2CH4O3S.BF4.3F6P/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-3-4-5-10-7-6-9(2)8-10;1-3-8(2)6-4-5-7-8;1-6-2-4-7(5-3-6)11(8,9)10;4*1-3-8-5-4-7(2)6-8;2*1-5(2,3)4;2-1(3,4)5;3*1-7(2,3,4,5)6/h8-10H,3-7H2,1-2H3;6-8H,3-5H2,1-2H3;3-7H2,1-2H3;2-5H,1H3,(H,8,9,10);4*4-6H,3H2,1-2H3;2*1H3,(H,2,3,4);;;;/q3*+1;;4*+1;;;4*-1/p-3.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate?
1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate has a molecular weight of 1748.47 g/mol, XLogP of 16.25, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate is sourced from PubChem (CID 158046852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).