bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride

C34H63ClF4N4O3S — CID 143449761

IUPACbis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride
SMILESCC(C)CCCCCCCCCn1cc[n+](C)c1.CC(C)CCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F.[Cl-]
InChIInChI=1S/2C16H31N2.C2H2F4O3S.ClH/c2*1-16(2)11-9-7-5-4-6-8-10-12-18-14-13-17(3)15-18;3-1(4)2(5,6)10(7,8)9;/h2*13-16H,4-12H2,1-3H3;1H,(H,7,8,9);1H/q2*+1;;/p-2
InChIKeySXVQOYDBPKJICT-UHFFFAOYSA-L
MW719.42 g/mol
LogP5.57
Rot. Bonds22

About bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride

bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride (PubChem CID 143449761) has the molecular formula C34H63ClF4N4O3S and a molecular weight of 719.42 g/mol. Its IUPAC name is bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride.

Molecular Properties

Compound Namebis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride
PubChem CID143449761
Molecular FormulaC34H63ClF4N4O3S
Molecular Weight719.42 g/mol
Exact Mass718.42
IUPAC Namebis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride
SMILESCC(C)CCCCCCCCCn1cc[n+](C)c1.CC(C)CCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F.[Cl-]
InChIInChI=1S/2C16H31N2.C2H2F4O3S.ClH/c2*1-16(2)11-9-7-5-4-6-8-10-12-18-14-13-17(3)15-18;3-1(4)2(5,6)10(7,8)9;/h2*13-16H,4-12H2,1-3H3;1H,(H,7,8,9);1H/q2*+1;;/p-2
InChIKeySXVQOYDBPKJICT-UHFFFAOYSA-L
XLogP5.57
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.42
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride
CID 87705580
1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate
CID 87611565
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium
CID 87433664
1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 87284996
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 87773230
1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate
CID 140652261
1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
CID 87285145
1-methyl-3-(3-methylbutyl)imidazol-1-ium
CID 10489786
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452

Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride?
The IUPAC name of bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride (CID 143449761) is bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride.
What is the SMILES notation for bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride?
The canonical SMILES for bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride is CC(C)CCCCCCCCCn1cc[n+](C)c1.CC(C)CCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F.[Cl-].
What is the InChIKey of bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride?
The InChIKey is SXVQOYDBPKJICT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H31N2.C2H2F4O3S.ClH/c2*1-16(2)11-9-7-5-4-6-8-10-12-18-14-13-17(3)15-18;3-1(4)2(5,6)10(7,8)9;/h2*13-16H,4-12H2,1-3H3;1H,(H,7,8,9);1H/q2*+1;;/p-2.
What are the key properties of bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride?
bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride has a molecular weight of 719.42 g/mol, XLogP of 5.57, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride is sourced from PubChem (CID 143449761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).