4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium

C17H21F13N3+ — CID 156600037

IUPAC4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
SMILESCCCCCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H21F13N3/c1-2-3-4-5-6-8-32-10-31-33(11-32)9-7-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h10-11H,2-9H2,1H3/q+1
InChIKeyMGTADQAPELIOHD-UHFFFAOYSA-N
MW514.35 g/mol
LogP6.27
Rot. Bonds13

About 4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium

4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium (PubChem CID 156600037) has the molecular formula C17H21F13N3+ and a molecular weight of 514.35 g/mol. Its IUPAC name is 4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
PubChem CID156600037
Molecular FormulaC17H21F13N3+
Molecular Weight514.35 g/mol
Exact Mass514.15
IUPAC Name4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
SMILESCCCCCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H21F13N3/c1-2-3-4-5-6-8-32-10-31-33(11-32)9-7-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h10-11H,2-9H2,1H3/q+1
InChIKeyMGTADQAPELIOHD-UHFFFAOYSA-N
XLogP6.27
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.35
LogP ≤ 56.27
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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Related Compounds

1-Dodecyl-1H-1,2,4-triazole
CID 13020081
1-Octyl-1,2,4-triazole
CID 4420134
Pentafluoro-[1,1,2,2-tetrafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-lambda6-sulfane
CID 101757813
4-Decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
CID 156599995
Pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-lambda6-sulfane
CID 156600012
4-Decyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
CID 156600023
4-Butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
CID 156600025
4-Decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600041
4-Methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
CID 156600042
1-Propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
CID 156600045
4-Methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
CID 156600054
4-Butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
CID 156600059

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium?
The IUPAC name of 4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium (CID 156600037) is 4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium is CCCCCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium?
The InChIKey is MGTADQAPELIOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F13N3/c1-2-3-4-5-6-8-32-10-31-33(11-32)9-7-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h10-11H,2-9H2,1H3/q+1.
What are the key properties of 4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium?
4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium has a molecular weight of 514.35 g/mol, XLogP of 6.27, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 156600037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).