1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide

C20H10F30I2N2S — CID 139203397

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide
SMILESC[n+]1cc[nH]c1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I.[I-]
InChIInChI=1S/C12H9F13N2S.C8F17I.HI/c1-27-4-3-26-6(27)28-5-2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26;/h3-4H,2,5H2,1H3;;1H
InChIKeyHITFQMZJAYLDBN-UHFFFAOYSA-N
MW1134.13 g/mol
LogP8.45
Rot. Bonds14

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide (PubChem CID 139203397) has the molecular formula C20H10F30I2N2S and a molecular weight of 1134.13 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide
PubChem CID139203397
Molecular FormulaC20H10F30I2N2S
Molecular Weight1134.13 g/mol
Exact Mass1133.82
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide
SMILESC[n+]1cc[nH]c1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I.[I-]
InChIInChI=1S/C12H9F13N2S.C8F17I.HI/c1-27-4-3-26-6(27)28-5-2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26;/h3-4H,2,5H2,1H3;;1H
InChIKeyHITFQMZJAYLDBN-UHFFFAOYSA-N
XLogP8.45
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.13
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide (CID 139203397) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide is C[n+]1cc[nH]c1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I.[I-].
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide?
The InChIKey is HITFQMZJAYLDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F13N2S.C8F17I.HI/c1-27-4-3-26-6(27)28-5-2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26;/h3-4H,2,5H2,1H3;;1H.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide has a molecular weight of 1134.13 g/mol, XLogP of 8.45, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane;3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium;iodide is sourced from PubChem (CID 139203397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).