1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide

C20H13F26IN2S — CID 139203398

IUPAC1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide
SMILESC[n+]1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[I-]
InChIInChI=1S/C20H13F26N2S.HI/c1-47-5-6-48(4-2-9(21,22)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)8(47)49-7-3-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46;/h5-6H,2-4,7H2,1H3;1H/q+1;/p-1
InChIKeyCTMGVPBCBBEFSI-UHFFFAOYSA-M
MW934.26 g/mol
LogP6.67
Rot. Bonds15

About 1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide

1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide (PubChem CID 139203398) has the molecular formula C20H13F26IN2S and a molecular weight of 934.26 g/mol. Its IUPAC name is 1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide.

Molecular Properties

Compound Name1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide
PubChem CID139203398
Molecular FormulaC20H13F26IN2S
Molecular Weight934.26 g/mol
Exact Mass933.94
IUPAC Name1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide
SMILESC[n+]1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[I-]
InChIInChI=1S/C20H13F26N2S.HI/c1-47-5-6-48(4-2-9(21,22)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)8(47)49-7-3-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46;/h5-6H,2-4,7H2,1H3;1H/q+1;/p-1
InChIKeyCTMGVPBCBBEFSI-UHFFFAOYSA-M
XLogP6.67
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.26
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide?
The IUPAC name of 1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide (CID 139203398) is 1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide.
What is the SMILES notation for 1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide?
The canonical SMILES for 1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide is C[n+]1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[I-].
What is the InChIKey of 1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide?
The InChIKey is CTMGVPBCBBEFSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13F26N2S.HI/c1-47-5-6-48(4-2-9(21,22)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)8(47)49-7-3-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46;/h5-6H,2-4,7H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide?
1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide has a molecular weight of 934.26 g/mol, XLogP of 6.67, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide is sourced from PubChem (CID 139203398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).