3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate

C12H23BF4N2 — CID 87992027

IUPAC3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate
SMILESCC(C)CCCCC(C)[n+]1cc[nH]c1.F[B-](F)(F)F
InChIInChI=1S/C12H22N2.BF4/c1-11(2)6-4-5-7-12(3)14-9-8-13-10-14;2-1(3,4)5/h8-12H,4-7H2,1-3H3;/q;-1/p+1
InChIKeyDQKSIXJCQUXOTE-UHFFFAOYSA-O
MW282.13 g/mol
LogP4.38
Rot. Bonds6

About 3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate

3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate (PubChem CID 87992027) has the molecular formula C12H23BF4N2 and a molecular weight of 282.13 g/mol. Its IUPAC name is 3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate
PubChem CID87992027
Molecular FormulaC12H23BF4N2
Molecular Weight282.13 g/mol
Exact Mass282.19
IUPAC Name3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate
SMILESCC(C)CCCCC(C)[n+]1cc[nH]c1.F[B-](F)(F)F
InChIInChI=1S/C12H22N2.BF4/c1-11(2)6-4-5-7-12(3)14-9-8-13-10-14;2-1(3,4)5/h8-12H,4-7H2,1-3H3;/q;-1/p+1
InChIKeyDQKSIXJCQUXOTE-UHFFFAOYSA-O
XLogP4.38
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

3-(7-methyloctan-2-yl)-1H-imidazol-3-ium
CID 87992028
3-octan-2-yl-1H-imidazol-3-ium
CID 66724305
3-(2-methyloctan-4-yl)-1H-imidazol-3-ium tetrafluoroborate
CID 175301777
3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate
CID 174873390
3-(5-methylnonan-4-yl)-1H-imidazol-3-ium
CID 66963221
2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate
CID 158468851
3-decyl-1H-imidazol-3-ium tetrafluoroborate
CID 154630009
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium
CID 68898976
2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 69386786
tris(6-methylheptyl)phosphane
CID 14029657

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate?
The IUPAC name of 3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate (CID 87992027) is 3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate.
What is the SMILES notation for 3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate?
The canonical SMILES for 3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate is CC(C)CCCCC(C)[n+]1cc[nH]c1.F[B-](F)(F)F.
What is the InChIKey of 3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate?
The InChIKey is DQKSIXJCQUXOTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2.BF4/c1-11(2)6-4-5-7-12(3)14-9-8-13-10-14;2-1(3,4)5/h8-12H,4-7H2,1-3H3;/q;-1/p+1.
What are the key properties of 3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate?
3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate has a molecular weight of 282.13 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate is sourced from PubChem (CID 87992027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).