4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium

C15H21F9N3+ — CID 156600071

IUPAC4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
SMILESCCCCCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H21F9N3/c1-2-3-4-5-6-8-26-10-25-27(11-26)9-7-12(16,17)13(18,19)14(20,21)15(22,23)24/h10-11H,2-9H2,1H3/q+1
InChIKeyWBKKHBIUSSRYCC-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.00
Rot. Bonds11

About 4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium

4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium (PubChem CID 156600071) has the molecular formula C15H21F9N3+ and a molecular weight of 414.34 g/mol. Its IUPAC name is 4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
PubChem CID156600071
Molecular FormulaC15H21F9N3+
Molecular Weight414.34 g/mol
Exact Mass414.16
IUPAC Name4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
SMILESCCCCCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H21F9N3/c1-2-3-4-5-6-8-26-10-25-27(11-26)9-7-12(16,17)13(18,19)14(20,21)15(22,23)24/h10-11H,2-9H2,1H3/q+1
InChIKeyWBKKHBIUSSRYCC-UHFFFAOYSA-N
XLogP5.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium?
The IUPAC name of 4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium (CID 156600071) is 4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium is CCCCCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium?
The InChIKey is WBKKHBIUSSRYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F9N3/c1-2-3-4-5-6-8-26-10-25-27(11-26)9-7-12(16,17)13(18,19)14(20,21)15(22,23)24/h10-11H,2-9H2,1H3/q+1.
What are the key properties of 4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium?
4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium has a molecular weight of 414.34 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 156600071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).