1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide

C14H17F3INO2S — CID 44725921

IUPAC1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide
SMILESCCC1C(C)=[N+](CC)c2cc(S(=O)(=O)C(F)(F)F)ccc21.[I-]
InChIInChI=1S/C14H17F3NO2S.HI/c1-4-11-9(3)18(5-2)13-8-10(6-7-12(11)13)21(19,20)14(15,16)17;/h6-8,11H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyHSEMHFHCCDZDOK-UHFFFAOYSA-M
MW447.26 g/mol
LogP0.62
Rot. Bonds3

About 1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide

1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide (PubChem CID 44725921) has the molecular formula C14H17F3INO2S and a molecular weight of 447.26 g/mol. Its IUPAC name is 1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide.

Molecular Properties

Compound Name1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide
PubChem CID44725921
Molecular FormulaC14H17F3INO2S
Molecular Weight447.26 g/mol
Exact Mass447.00
IUPAC Name1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide
SMILESCCC1C(C)=[N+](CC)c2cc(S(=O)(=O)C(F)(F)F)ccc21.[I-]
InChIInChI=1S/C14H17F3NO2S.HI/c1-4-11-9(3)18(5-2)13-8-10(6-7-12(11)13)21(19,20)14(15,16)17;/h6-8,11H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyHSEMHFHCCDZDOK-UHFFFAOYSA-M
XLogP0.62
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide?
The IUPAC name of 1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide (CID 44725921) is 1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide.
What is the SMILES notation for 1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide?
The canonical SMILES for 1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide is CCC1C(C)=[N+](CC)c2cc(S(=O)(=O)C(F)(F)F)ccc21.[I-].
What is the InChIKey of 1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide?
The InChIKey is HSEMHFHCCDZDOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17F3NO2S.HI/c1-4-11-9(3)18(5-2)13-8-10(6-7-12(11)13)21(19,20)14(15,16)17;/h6-8,11H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide?
1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide has a molecular weight of 447.26 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-methyl-6-(trifluoromethylsulfonyl)-3H-indol-1-ium iodide is sourced from PubChem (CID 44725921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).