1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate

C12H17BF4N2 — CID 13449953

IUPAC1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate
SMILESCCn1c(C)[n+](CC)c2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C12H17N2.BF4/c1-4-13-10(3)14(5-2)12-9-7-6-8-11(12)13;2-1(3,4)5/h6-9H,4-5H2,1-3H3;/q+1;-1
InChIKeyYNSCFXUJCCGMCA-UHFFFAOYSA-N
MW276.09 g/mol
LogP3.58
Rot. Bonds2

About 1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate

1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate (PubChem CID 13449953) has the molecular formula C12H17BF4N2 and a molecular weight of 276.09 g/mol. Its IUPAC name is 1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate
PubChem CID13449953
Molecular FormulaC12H17BF4N2
Molecular Weight276.09 g/mol
Exact Mass276.14
IUPAC Name1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate
SMILESCCn1c(C)[n+](CC)c2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C12H17N2.BF4/c1-4-13-10(3)14(5-2)12-9-7-6-8-11(12)13;2-1(3,4)5/h6-9H,4-5H2,1-3H3;/q+1;-1
InChIKeyYNSCFXUJCCGMCA-UHFFFAOYSA-N
XLogP3.58
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
CID 153467496
(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate
CID 88891954
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
(1,3-diethylbenzimidazol-3-ium-2-yl)methanol
CID 3280571
N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine
CID 15333592
2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol
CID 153467521
(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide
CID 87324431
prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride
CID 126958140
1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 123132390
2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
CID 170860268
1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide
CID 153338163
1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide
CID 139222238

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate?
The IUPAC name of 1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate (CID 13449953) is 1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate.
What is the SMILES notation for 1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate?
The canonical SMILES for 1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate is CCn1c(C)[n+](CC)c2ccccc21.F[B-](F)(F)F.
What is the InChIKey of 1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate?
The InChIKey is YNSCFXUJCCGMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2.BF4/c1-4-13-10(3)14(5-2)12-9-7-6-8-11(12)13;2-1(3,4)5/h6-9H,4-5H2,1-3H3;/q+1;-1.
What are the key properties of 1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate?
1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate has a molecular weight of 276.09 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate is sourced from PubChem (CID 13449953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).