2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium

C15H10F17N2S+ — CID 18339219

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium
SMILESC[n+]1cccnc1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H10F17N2S/c1-34-5-2-4-33-7(34)35-6-3-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2,4-5H,3,6H2,1H3/q+1
InChIKeyZAKYLHCYBSEDRO-UHFFFAOYSA-N
MW573.29 g/mol
LogP6.40
Rot. Bonds10

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium

2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium (PubChem CID 18339219) has the molecular formula C15H10F17N2S+ and a molecular weight of 573.29 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium
PubChem CID18339219
Molecular FormulaC15H10F17N2S+
Molecular Weight573.29 g/mol
Exact Mass573.03
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium
SMILESC[n+]1cccnc1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H10F17N2S/c1-34-5-2-4-33-7(34)35-6-3-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2,4-5H,3,6H2,1H3/q+1
InChIKeyZAKYLHCYBSEDRO-UHFFFAOYSA-N
XLogP6.40
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.29
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium (CID 18339219) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium is C[n+]1cccnc1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium?
The InChIKey is ZAKYLHCYBSEDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F17N2S/c1-34-5-2-4-33-7(34)35-6-3-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2,4-5H,3,6H2,1H3/q+1.
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium?
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium has a molecular weight of 573.29 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium is sourced from PubChem (CID 18339219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).