2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate

C11H21BF4N2 — CID 140673889

IUPAC2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCCCCCCCC1=NC=C[NH+]1C.F[B-](F)(F)F
InChIInChI=1S/C11H20N2.BF4/c1-3-4-5-6-7-8-11-12-9-10-13(11)2;2-1(3,4)5/h9-10H,3-8H2,1-2H3;/q;-1/p+1
InChIKeyBVCAUPRHFIPGAT-UHFFFAOYSA-O
MW268.11 g/mol
LogP3.04
Rot. Bonds6

About 2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate

2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate (PubChem CID 140673889) has the molecular formula C11H21BF4N2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate
PubChem CID140673889
Molecular FormulaC11H21BF4N2
Molecular Weight268.11 g/mol
Exact Mass268.17
IUPAC Name2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCCCCCCCC1=NC=C[NH+]1C.F[B-](F)(F)F
InChIInChI=1S/C11H20N2.BF4/c1-3-4-5-6-7-8-11-12-9-10-13(11)2;2-1(3,4)5/h9-10H,3-8H2,1-2H3;/q;-1/p+1
InChIKeyBVCAUPRHFIPGAT-UHFFFAOYSA-O
XLogP3.04
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate?
The IUPAC name of 2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate (CID 140673889) is 2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate is CCCCCCCC1=NC=C[NH+]1C.F[B-](F)(F)F.
What is the InChIKey of 2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate?
The InChIKey is BVCAUPRHFIPGAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2.BF4/c1-3-4-5-6-7-8-11-12-9-10-13(11)2;2-1(3,4)5/h9-10H,3-8H2,1-2H3;/q;-1/p+1.
What are the key properties of 2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate?
2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate has a molecular weight of 268.11 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 140673889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).