3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate

C19H26N4O — CID 16680667

IUPAC3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate
SMILES[O-]c1c2cccc[n+]2n/c(=N\C2CCCCC2)n1C1CCCCC1
InChIInChI=1S/C19H26N4O/c24-18-17-13-7-8-14-22(17)21-19(20-15-9-3-1-4-10-15)23(18)16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
InChIKeyMWJJXJUBLDJRHT-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.43
Rot. Bonds2

About 3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate

3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate (PubChem CID 16680667) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate.

Molecular Properties

Compound Name3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate
PubChem CID16680667
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate
SMILES[O-]c1c2cccc[n+]2n/c(=N\C2CCCCC2)n1C1CCCCC1
InChIInChI=1S/C19H26N4O/c24-18-17-13-7-8-14-22(17)21-19(20-15-9-3-1-4-10-15)23(18)16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
InChIKeyMWJJXJUBLDJRHT-UHFFFAOYSA-N
XLogP2.43
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate?
The IUPAC name of 3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate (CID 16680667) is 3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate.
What is the SMILES notation for 3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate?
The canonical SMILES for 3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate is [O-]c1c2cccc[n+]2n/c(=N\C2CCCCC2)n1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate?
The InChIKey is MWJJXJUBLDJRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c24-18-17-13-7-8-14-22(17)21-19(20-15-9-3-1-4-10-15)23(18)16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2.
What are the key properties of 3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate?
3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate has a molecular weight of 326.44 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate is sourced from PubChem (CID 16680667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).