2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate

C13H23BF4N4O2 — CID 20841627

IUPAC2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate
SMILESCCOc1nc(OCC)nc([N+]2(C)CCCCC2)n1.F[B-](F)(F)F
InChIInChI=1S/C13H23N4O2.BF4/c1-4-18-12-14-11(15-13(16-12)19-5-2)17(3)9-7-6-8-10-17;2-1(3,4)5/h4-10H2,1-3H3;/q+1;-1
InChIKeyZTVOUYKTAOUVJH-UHFFFAOYSA-N
MW354.16 g/mol
LogP3.09
Rot. Bonds5

About 2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate

2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate (PubChem CID 20841627) has the molecular formula C13H23BF4N4O2 and a molecular weight of 354.16 g/mol. Its IUPAC name is 2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate.

Molecular Properties

Compound Name2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate
PubChem CID20841627
Molecular FormulaC13H23BF4N4O2
Molecular Weight354.16 g/mol
Exact Mass354.19
IUPAC Name2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate
SMILESCCOc1nc(OCC)nc([N+]2(C)CCCCC2)n1.F[B-](F)(F)F
InChIInChI=1S/C13H23N4O2.BF4/c1-4-18-12-14-11(15-13(16-12)19-5-2)17(3)9-7-6-8-10-17;2-1(3,4)5/h4-10H2,1-3H3;/q+1;-1
InChIKeyZTVOUYKTAOUVJH-UHFFFAOYSA-N
XLogP3.09
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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 2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate?
The IUPAC name of 2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate (CID 20841627) is 2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate.
What is the SMILES notation for 2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate?
The canonical SMILES for 2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate is CCOc1nc(OCC)nc([N+]2(C)CCCCC2)n1.F[B-](F)(F)F.
What is the InChIKey of 2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate?
The InChIKey is ZTVOUYKTAOUVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N4O2.BF4/c1-4-18-12-14-11(15-13(16-12)19-5-2)17(3)9-7-6-8-10-17;2-1(3,4)5/h4-10H2,1-3H3;/q+1;-1.
What are the key properties of 2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate?
2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate has a molecular weight of 354.16 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethoxy-6-(1-methylpiperidin-1-ium-1-yl)-1,3,5-triazine tetrafluoroborate is sourced from PubChem (CID 20841627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).