1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium

C14H16F3N2O2S+ — CID 3553469

IUPAC1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
SMILESC=CCn1c(C)[n+](CC)c2ccc(S(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C14H16F3N2O2S/c1-4-8-19-10(3)18(5-2)12-7-6-11(9-13(12)19)22(20,21)14(15,16)17/h4,6-7,9H,1,5,8H2,2-3H3/q+1
InChIKeyLWKZOHYXVDXDJX-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.74
Rot. Bonds4

About 1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium

1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium (PubChem CID 3553469) has the molecular formula C14H16F3N2O2S+ and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
PubChem CID3553469
Molecular FormulaC14H16F3N2O2S+
Molecular Weight333.36 g/mol
Exact Mass333.09
IUPAC Name1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
SMILESC=CCn1c(C)[n+](CC)c2ccc(S(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C14H16F3N2O2S/c1-4-8-19-10(3)18(5-2)12-7-6-11(9-13(12)19)22(20,21)14(15,16)17/h4,6-7,9H,1,5,8H2,2-3H3/q+1
InChIKeyLWKZOHYXVDXDJX-UHFFFAOYSA-N
XLogP2.74
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate
CID 766694
2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
CID 170860268
N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine
CID 15333592
(2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine
CID 70000045
9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole
CID 22603577
(2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate
CID 10963866
1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole
CID 22903244
1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide
CID 44725921
N,N-diethyl-4-(trifluoromethylsulfonyl)aniline
CID 890760
2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944885
3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
CID 139803360
2-(4-ethylphenyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944882

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium?
The IUPAC name of 1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium (CID 3553469) is 1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium.
What is the SMILES notation for 1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium?
The canonical SMILES for 1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium is C=CCn1c(C)[n+](CC)c2ccc(S(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of 1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium?
The InChIKey is LWKZOHYXVDXDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N2O2S/c1-4-8-19-10(3)18(5-2)12-7-6-11(9-13(12)19)22(20,21)14(15,16)17/h4,6-7,9H,1,5,8H2,2-3H3/q+1.
What are the key properties of 1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium?
1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium has a molecular weight of 333.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium is sourced from PubChem (CID 3553469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).