cyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate

C13H23BF4N4O2 — CID 18420111

IUPACcyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate
SMILESCOc1nc(OC)nc([N+](C)(C)C2CCCCC2)n1.F[B-](F)(F)F
InChIInChI=1S/C13H23N4O2.BF4/c1-17(2,10-8-6-5-7-9-10)11-14-12(18-3)16-13(15-11)19-4;2-1(3,4)5/h10H,5-9H2,1-4H3;/q+1;-1
InChIKeySCWHYKQJTULXOC-UHFFFAOYSA-N
MW354.16 g/mol
LogP3.09
Rot. Bonds4

About cyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate

cyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate (PubChem CID 18420111) has the molecular formula C13H23BF4N4O2 and a molecular weight of 354.16 g/mol. Its IUPAC name is cyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate.

Molecular Properties

Compound Namecyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate
PubChem CID18420111
Molecular FormulaC13H23BF4N4O2
Molecular Weight354.16 g/mol
Exact Mass354.19
IUPAC Namecyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate
SMILESCOc1nc(OC)nc([N+](C)(C)C2CCCCC2)n1.F[B-](F)(F)F
InChIInChI=1S/C13H23N4O2.BF4/c1-17(2,10-8-6-5-7-9-10)11-14-12(18-3)16-13(15-11)19-4;2-1(3,4)5/h10H,5-9H2,1-4H3;/q+1;-1
InChIKeySCWHYKQJTULXOC-UHFFFAOYSA-N
XLogP3.09
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate?
The IUPAC name of cyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate (CID 18420111) is cyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate.
What is the SMILES notation for cyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate?
The canonical SMILES for cyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate is COc1nc(OC)nc([N+](C)(C)C2CCCCC2)n1.F[B-](F)(F)F.
What is the InChIKey of cyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate?
The InChIKey is SCWHYKQJTULXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N4O2.BF4/c1-17(2,10-8-6-5-7-9-10)11-14-12(18-3)16-13(15-11)19-4;2-1(3,4)5/h10H,5-9H2,1-4H3;/q+1;-1.
What are the key properties of cyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate?
cyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate has a molecular weight of 354.16 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethylazanium tetrafluoroborate is sourced from PubChem (CID 18420111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).