1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide

C15H30BBrF4N2 — CID 173037633

IUPAC1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
SMILESBr.CCCCCCCCCCn1cc[n+](C)c1C.F[B-](F)(F)F
InChIInChI=1S/C15H29N2.BF4.BrH/c1-4-5-6-7-8-9-10-11-12-17-14-13-16(3)15(17)2;2-1(3,4)5;/h13-14H,4-12H2,1-3H3;;1H/q+1;-1;
InChIKeyMNUAPVAPVZHDFW-UHFFFAOYSA-N
MW405.13 g/mol
LogP5.64
Rot. Bonds9

About 1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide

1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide (PubChem CID 173037633) has the molecular formula C15H30BBrF4N2 and a molecular weight of 405.13 g/mol. Its IUPAC name is 1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide.

Molecular Properties

Compound Name1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
PubChem CID173037633
Molecular FormulaC15H30BBrF4N2
Molecular Weight405.13 g/mol
Exact Mass404.16
IUPAC Name1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
SMILESBr.CCCCCCCCCCn1cc[n+](C)c1C.F[B-](F)(F)F
InChIInChI=1S/C15H29N2.BF4.BrH/c1-4-5-6-7-8-9-10-11-12-17-14-13-16(3)15(17)2;2-1(3,4)5;/h13-14H,4-12H2,1-3H3;;1H/q+1;-1;
InChIKeyMNUAPVAPVZHDFW-UHFFFAOYSA-N
XLogP5.64
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.13
LogP ≤ 55.64
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-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-2,3-dimethylimidazol-3-ium)
CID 173104205
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium
CID 102311499
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane
CID 167565507
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide?
The IUPAC name of 1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide (CID 173037633) is 1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide.
What is the SMILES notation for 1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide?
The canonical SMILES for 1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide is Br.CCCCCCCCCCn1cc[n+](C)c1C.F[B-](F)(F)F.
What is the InChIKey of 1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide?
The InChIKey is MNUAPVAPVZHDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N2.BF4.BrH/c1-4-5-6-7-8-9-10-11-12-17-14-13-16(3)15(17)2;2-1(3,4)5;/h13-14H,4-12H2,1-3H3;;1H/q+1;-1;.
What are the key properties of 1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide?
1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide has a molecular weight of 405.13 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide is sourced from PubChem (CID 173037633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).