1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate

C10H17BF4N2 — CID 174187766

IUPAC1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate
SMILESC=CCCCCC[NH+]1C=CN=C1.F[B-](F)(F)F
InChIInChI=1S/C10H16N2.BF4/c1-2-3-4-5-6-8-12-9-7-11-10-12;2-1(3,4)5/h2,7,9-10H,1,3-6,8H2;/q;-1/p+1
InChIKeyBENYFPAXBDRTEK-UHFFFAOYSA-O
MW252.06 g/mol
LogP2.43
Rot. Bonds6

About 1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate

1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate (PubChem CID 174187766) has the molecular formula C10H17BF4N2 and a molecular weight of 252.06 g/mol. Its IUPAC name is 1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate
PubChem CID174187766
Molecular FormulaC10H17BF4N2
Molecular Weight252.06 g/mol
Exact Mass252.14
IUPAC Name1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate
SMILESC=CCCCCC[NH+]1C=CN=C1.F[B-](F)(F)F
InChIInChI=1S/C10H16N2.BF4/c1-2-3-4-5-6-8-12-9-7-11-10-12;2-1(3,4)5/h2,7,9-10H,1,3-6,8H2;/q;-1/p+1
InChIKeyBENYFPAXBDRTEK-UHFFFAOYSA-O
XLogP2.43
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 52.43
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate?
The IUPAC name of 1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate (CID 174187766) is 1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate is C=CCCCCC[NH+]1C=CN=C1.F[B-](F)(F)F.
What is the InChIKey of 1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate?
The InChIKey is BENYFPAXBDRTEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16N2.BF4/c1-2-3-4-5-6-8-12-9-7-11-10-12;2-1(3,4)5/h2,7,9-10H,1,3-6,8H2;/q;-1/p+1.
What are the key properties of 1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate?
1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate has a molecular weight of 252.06 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1H-imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 174187766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).