4-ethenyl-1-hexyl-3-methyltriazol-1-ium

C11H20N3+ — CID 102131860

IUPAC4-ethenyl-1-hexyl-3-methyltriazol-1-ium
SMILESC=Cc1c[n+](CCCCCC)nn1C
InChIInChI=1S/C11H20N3/c1-4-6-7-8-9-14-10-11(5-2)13(3)12-14/h5,10H,2,4,6-9H2,1,3H3/q+1
InChIKeyJFMNHYRUWNDNAW-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.93
Rot. Bonds6

About 4-ethenyl-1-hexyl-3-methyltriazol-1-ium

4-ethenyl-1-hexyl-3-methyltriazol-1-ium (PubChem CID 102131860) has the molecular formula C11H20N3+ and a molecular weight of 194.30 g/mol. Its IUPAC name is 4-ethenyl-1-hexyl-3-methyltriazol-1-ium.

Molecular Properties

Compound Name4-ethenyl-1-hexyl-3-methyltriazol-1-ium
PubChem CID102131860
Molecular FormulaC11H20N3+
Molecular Weight194.30 g/mol
Exact Mass194.17
IUPAC Name4-ethenyl-1-hexyl-3-methyltriazol-1-ium
SMILESC=Cc1c[n+](CCCCCC)nn1C
InChIInChI=1S/C11H20N3/c1-4-6-7-8-9-14-10-11(5-2)13(3)12-14/h5,10H,2,4,6-9H2,1,3H3/q+1
InChIKeyJFMNHYRUWNDNAW-UHFFFAOYSA-N
XLogP1.93
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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-ethenyl-1-hexyl-3-methyltriazol-1-ium?
The IUPAC name of 4-ethenyl-1-hexyl-3-methyltriazol-1-ium (CID 102131860) is 4-ethenyl-1-hexyl-3-methyltriazol-1-ium.
What is the SMILES notation for 4-ethenyl-1-hexyl-3-methyltriazol-1-ium?
The canonical SMILES for 4-ethenyl-1-hexyl-3-methyltriazol-1-ium is C=Cc1c[n+](CCCCCC)nn1C.
What is the InChIKey of 4-ethenyl-1-hexyl-3-methyltriazol-1-ium?
The InChIKey is JFMNHYRUWNDNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N3/c1-4-6-7-8-9-14-10-11(5-2)13(3)12-14/h5,10H,2,4,6-9H2,1,3H3/q+1.
What are the key properties of 4-ethenyl-1-hexyl-3-methyltriazol-1-ium?
4-ethenyl-1-hexyl-3-methyltriazol-1-ium has a molecular weight of 194.30 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-hexyl-3-methyltriazol-1-ium is sourced from PubChem (CID 102131860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).