(2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate

C10H19BF4N2O — CID 15965505

IUPAC(2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate
SMILESCC(C)C[C@@H](CO)n1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C10H19N2O.BF4/c1-9(2)6-10(7-13)12-5-4-11(3)8-12;2-1(3,4)5/h4-5,8-10,13H,6-7H2,1-3H3;/q+1;-1/t10-;/m0./s1
InChIKeyXDJFMIHRXIVKMT-PPHPATTJSA-N
MW270.08 g/mol
LogP2.19
Rot. Bonds4

About (2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate

(2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate (PubChem CID 15965505) has the molecular formula C10H19BF4N2O and a molecular weight of 270.08 g/mol. Its IUPAC name is (2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate.

Molecular Properties

Compound Name(2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate
PubChem CID15965505
Molecular FormulaC10H19BF4N2O
Molecular Weight270.08 g/mol
Exact Mass270.15
IUPAC Name(2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate
SMILESCC(C)C[C@@H](CO)n1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C10H19N2O.BF4/c1-9(2)6-10(7-13)12-5-4-11(3)8-12;2-1(3,4)5/h4-5,8-10,13H,6-7H2,1-3H3;/q+1;-1/t10-;/m0./s1
InChIKeyXDJFMIHRXIVKMT-PPHPATTJSA-N
XLogP2.19
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.19
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate?
The IUPAC name of (2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate (CID 15965505) is (2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate.
What is the SMILES notation for (2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate?
The canonical SMILES for (2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate is CC(C)C[C@@H](CO)n1cc[n+](C)c1.F[B-](F)(F)F.
What is the InChIKey of (2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate?
The InChIKey is XDJFMIHRXIVKMT-PPHPATTJSA-N. The full InChI is InChI=1S/C10H19N2O.BF4/c1-9(2)6-10(7-13)12-5-4-11(3)8-12;2-1(3,4)5/h4-5,8-10,13H,6-7H2,1-3H3;/q+1;-1/t10-;/m0./s1.
What are the key properties of (2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate?
(2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate has a molecular weight of 270.08 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-ol tetrafluoroborate is sourced from PubChem (CID 15965505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).