2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid

C22H30F6N4O10S2 — CID 174686332

IUPAC2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESCCC1C(C(=O)O)=CC=CC1(C)C(=O)O.CCn1cc[n+](C)c1.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1c[nH]cn1
InChIInChI=1S/C11H14O4.C6H11N2.C3H4N2.2CHF3O3S/c1-3-8-7(9(12)13)5-4-6-11(8,2)10(14)15;1-3-8-5-4-7(2)6-8;1-2-5-3-4-1;2*2-1(3,4)8(5,6)7/h4-6,8H,3H2,1-2H3,(H,12,13)(H,14,15);4-6H,3H2,1-2H3;1-3H,(H,4,5);2*(H,5,6,7)/q;+1;;;/p-1
InChIKeyHGNHMRWKXLZFKF-UHFFFAOYSA-M
MW688.62 g/mol
LogP2.87
Rot. Bonds4

About 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid

2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid (PubChem CID 174686332) has the molecular formula C22H30F6N4O10S2 and a molecular weight of 688.62 g/mol. Its IUPAC name is 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid
PubChem CID174686332
Molecular FormulaC22H30F6N4O10S2
Molecular Weight688.62 g/mol
Exact Mass688.13
IUPAC Name2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESCCC1C(C(=O)O)=CC=CC1(C)C(=O)O.CCn1cc[n+](C)c1.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1c[nH]cn1
InChIInChI=1S/C11H14O4.C6H11N2.C3H4N2.2CHF3O3S/c1-3-8-7(9(12)13)5-4-6-11(8,2)10(14)15;1-3-8-5-4-7(2)6-8;1-2-5-3-4-1;2*2-1(3,4)8(5,6)7/h4-6,8H,3H2,1-2H3,(H,12,13)(H,14,15);4-6H,3H2,1-2H3;1-3H,(H,4,5);2*(H,5,6,7)/q;+1;;;/p-1
InChIKeyHGNHMRWKXLZFKF-UHFFFAOYSA-M
XLogP2.87
TPSA223.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.62
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The IUPAC name of 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid (CID 174686332) is 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The canonical SMILES for 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid is CCC1C(C(=O)O)=CC=CC1(C)C(=O)O.CCn1cc[n+](C)c1.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1c[nH]cn1.
What is the InChIKey of 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The InChIKey is HGNHMRWKXLZFKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O4.C6H11N2.C3H4N2.2CHF3O3S/c1-3-8-7(9(12)13)5-4-6-11(8,2)10(14)15;1-3-8-5-4-7(2)6-8;1-2-5-3-4-1;2*2-1(3,4)8(5,6)7/h4-6,8H,3H2,1-2H3,(H,12,13)(H,14,15);4-6H,3H2,1-2H3;1-3H,(H,4,5);2*(H,5,6,7)/q;+1;;;/p-1.
What are the key properties of 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid has a molecular weight of 688.62 g/mol, XLogP of 2.87, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 174686332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).