1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate

C15H27BF4N2O — CID 91824200

IUPAC1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OCn1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C15H27N2O.BF4/c1-12(2)14-6-5-13(3)9-15(14)18-11-17-8-7-16(4)10-17;2-1(3,4)5/h7-8,10,12-15H,5-6,9,11H2,1-4H3;/q+1;-1/t13-,14?,15-;/m1./s1
InChIKeyBJMAPMRRQSKCPW-LILTVWHLSA-N
MW338.20 g/mol
LogP4.05
Rot. Bonds4

About 1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate

1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate (PubChem CID 91824200) has the molecular formula C15H27BF4N2O and a molecular weight of 338.20 g/mol. Its IUPAC name is 1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate
PubChem CID91824200
Molecular FormulaC15H27BF4N2O
Molecular Weight338.20 g/mol
Exact Mass338.22
IUPAC Name1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OCn1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C15H27N2O.BF4/c1-12(2)14-6-5-13(3)9-15(14)18-11-17-8-7-16(4)10-17;2-1(3,4)5/h7-8,10,12-15H,5-6,9,11H2,1-4H3;/q+1;-1/t13-,14?,15-;/m1./s1
InChIKeyBJMAPMRRQSKCPW-LILTVWHLSA-N
XLogP4.05
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium
CID 52921163
1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium
CID 71696829
1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium
CID 52921240
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride
CID 52921237
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazole
CID 122394696
1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride
CID 16681463
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-octylimidazol-1-ium chloride
CID 16681499
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride
CID 16681501
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336
(1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 22883721

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate?
The IUPAC name of 1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate (CID 91824200) is 1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate is CC(C)C1CC[C@@H](C)C[C@H]1OCn1cc[n+](C)c1.F[B-](F)(F)F.
What is the InChIKey of 1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate?
The InChIKey is BJMAPMRRQSKCPW-LILTVWHLSA-N. The full InChI is InChI=1S/C15H27N2O.BF4/c1-12(2)14-6-5-13(3)9-15(14)18-11-17-8-7-16(4)10-17;2-1(3,4)5/h7-8,10,12-15H,5-6,9,11H2,1-4H3;/q+1;-1/t13-,14?,15-;/m1./s1.
What are the key properties of 1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate?
1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate has a molecular weight of 338.20 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 91824200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).