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

C19H28F3N2O2S+ — CID 2835803

IUPAC1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
SMILESCCCCCCCCn1c(C)[n+](CC)c2ccc(S(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C19H28F3N2O2S/c1-4-6-7-8-9-10-13-24-15(3)23(5-2)17-12-11-16(14-18(17)24)27(25,26)19(20,21)22/h11-12,14H,4-10,13H2,1-3H3/q+1
InChIKeyXJLJYHJYZXMRPS-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.91
Rot. Bonds9

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

1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium (PubChem CID 2835803) has the molecular formula C19H28F3N2O2S+ and a molecular weight of 405.51 g/mol. Its IUPAC name is 1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
PubChem CID2835803
Molecular FormulaC19H28F3N2O2S+
Molecular Weight405.51 g/mol
Exact Mass405.18
IUPAC Name1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
SMILESCCCCCCCCn1c(C)[n+](CC)c2ccc(S(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C19H28F3N2O2S/c1-4-6-7-8-9-10-13-24-15(3)23(5-2)17-12-11-16(14-18(17)24)27(25,26)19(20,21)22/h11-12,14H,4-10,13H2,1-3H3/q+1
InChIKeyXJLJYHJYZXMRPS-UHFFFAOYSA-N
XLogP4.91
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole
CID 22603577
ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
CID 2246038
3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate
CID 2783664
ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 30448003
3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
CID 139803360
N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine
CID 15333592
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate
CID 153338188
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide
CID 158240162
(4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 173464953
1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid
CID 22887797
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
CID 153338189

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium?
The IUPAC name of 1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium (CID 2835803) is 1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium.
What is the SMILES notation for 1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium?
The canonical SMILES for 1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium is CCCCCCCCn1c(C)[n+](CC)c2ccc(S(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of 1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium?
The InChIKey is XJLJYHJYZXMRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N2O2S/c1-4-6-7-8-9-10-13-24-15(3)23(5-2)17-12-11-16(14-18(17)24)27(25,26)19(20,21)22/h11-12,14H,4-10,13H2,1-3H3/q+1.
What are the key properties of 1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium?
1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium has a molecular weight of 405.51 g/mol, XLogP of 4.91, 9 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-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium is sourced from PubChem (CID 2835803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).