1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate

C11H21BF4N2 — CID 174423729

IUPAC1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
SMILESCCCCCC(C)n1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C11H21N2.BF4/c1-4-5-6-7-11(2)13-9-8-12(3)10-13;2-1(3,4)5/h8-11H,4-7H2,1-3H3;/q+1;-1
InChIKeyKIAHBRITMIVZLK-UHFFFAOYSA-N
MW268.11 g/mol
LogP3.75
Rot. Bonds5

About 1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate

1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate (PubChem CID 174423729) has the molecular formula C11H21BF4N2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
PubChem CID174423729
Molecular FormulaC11H21BF4N2
Molecular Weight268.11 g/mol
Exact Mass268.17
IUPAC Name1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
SMILESCCCCCC(C)n1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C11H21N2.BF4/c1-4-5-6-7-11(2)13-9-8-12(3)10-13;2-1(3,4)5/h8-11H,4-7H2,1-3H3;/q+1;-1
InChIKeyKIAHBRITMIVZLK-UHFFFAOYSA-N
XLogP3.75
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 53.75
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
1-(1-bromododecyl)-3-methylimidazol-3-ium
CID 142708661
1-ethyl-3-octan-2-ylimidazol-1-ium
CID 175596786
1-dodecyl-3-heptan-2-ylimidazol-1-ium
CID 91113375
1-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
1-decan-2-yl-3-octylimidazol-3-ium
CID 87816105
1-nonan-2-yl-3-tetradecylimidazol-3-ium
CID 87817060
1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium
CID 19965790
4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate
CID 174585990
1-hexan-2-yl-3-icosylimidazol-3-ium
CID 90844148
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate?
The IUPAC name of 1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate (CID 174423729) is 1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate.
What is the SMILES notation for 1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate?
The canonical SMILES for 1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate is CCCCCC(C)n1cc[n+](C)c1.F[B-](F)(F)F.
What is the InChIKey of 1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate?
The InChIKey is KIAHBRITMIVZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2.BF4/c1-4-5-6-7-11(2)13-9-8-12(3)10-13;2-1(3,4)5/h8-11H,4-7H2,1-3H3;/q+1;-1.
What are the key properties of 1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate?
1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate has a molecular weight of 268.11 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate is sourced from PubChem (CID 174423729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).