1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate)

C27H51F6N3O7S2 — CID 139194928

IUPAC1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.C[n+]1ccn(C[C@H]2CCOC2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H36N.C9H15N2O.2CHF3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-10-3-4-11(8-10)6-9-2-5-12-7-9;2*2-1(3,4)8(5,6)7/h5-16H2,1-4H3;3-4,8-9H,2,5-7H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2/t;9-;;/m.1../s1
InChIKeyCCZRXQBIDZKJPH-SBTMYENZSA-L
MW707.84 g/mol
LogP5.46
Rot. Bonds14

About 1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate)

1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate) (PubChem CID 139194928) has the molecular formula C27H51F6N3O7S2 and a molecular weight of 707.84 g/mol. Its IUPAC name is 1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate)
PubChem CID139194928
Molecular FormulaC27H51F6N3O7S2
Molecular Weight707.84 g/mol
Exact Mass707.31
IUPAC Name1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.C[n+]1ccn(C[C@H]2CCOC2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H36N.C9H15N2O.2CHF3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-10-3-4-11(8-10)6-9-2-5-12-7-9;2*2-1(3,4)8(5,6)7/h5-16H2,1-4H3;3-4,8-9H,2,5-7H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2/t;9-;;/m.1../s1
InChIKeyCCZRXQBIDZKJPH-SBTMYENZSA-L
XLogP5.46
TPSA132.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.84
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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 1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate) (CID 139194928) is 1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate) is CCCC[N+](CCCC)(CCCC)CCCC.C[n+]1ccn(C[C@H]2CCOC2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate)?
The InChIKey is CCZRXQBIDZKJPH-SBTMYENZSA-L. The full InChI is InChI=1S/C16H36N.C9H15N2O.2CHF3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-10-3-4-11(8-10)6-9-2-5-12-7-9;2*2-1(3,4)8(5,6)7/h5-16H2,1-4H3;3-4,8-9H,2,5-7H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2/t;9-;;/m.1../s1.
What are the key properties of 1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate)?
1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate) has a molecular weight of 707.84 g/mol, XLogP of 5.46, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139194928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).