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

C18H27F9N3+ — CID 156599995

IUPAC4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
SMILESCCCCCCCCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H27F9N3/c1-2-3-4-5-6-7-8-9-11-29-13-28-30(14-29)12-10-15(19,20)16(21,22)17(23,24)18(25,26)27/h13-14H,2-12H2,1H3/q+1
InChIKeyAEPGXQFCKSTJDJ-UHFFFAOYSA-N
MW456.42 g/mol
LogP6.17
Rot. Bonds14

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

4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium (PubChem CID 156599995) has the molecular formula C18H27F9N3+ and a molecular weight of 456.42 g/mol. Its IUPAC name is 4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
PubChem CID156599995
Molecular FormulaC18H27F9N3+
Molecular Weight456.42 g/mol
Exact Mass456.21
IUPAC Name4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
SMILESCCCCCCCCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H27F9N3/c1-2-3-4-5-6-7-8-9-11-29-13-28-30(14-29)12-10-15(19,20)16(21,22)17(23,24)18(25,26)27/h13-14H,2-12H2,1H3/q+1
InChIKeyAEPGXQFCKSTJDJ-UHFFFAOYSA-N
XLogP6.17
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 56.17
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'}

Analyze 4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium with MolForge

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Launch Full Analysis

Related Compounds

bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 10908041
3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol
CID 102355305
1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium
CID 102097482
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid
CID 102355302
4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium
CID 102350906
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-3-hexyl-2H-imidazole
CID 141282736
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951

Frequently Asked Questions

What is the IUPAC name of 4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium?
The IUPAC name of 4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium (CID 156599995) is 4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium is CCCCCCCCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium?
The InChIKey is AEPGXQFCKSTJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F9N3/c1-2-3-4-5-6-7-8-9-11-29-13-28-30(14-29)12-10-15(19,20)16(21,22)17(23,24)18(25,26)27/h13-14H,2-12H2,1H3/q+1.
What are the key properties of 4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium?
4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium has a molecular weight of 456.42 g/mol, XLogP of 6.17, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 156599995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).