1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate

C7H17BF4N2 — CID 87115116

IUPAC1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate
SMILESCC1N(C)CCC[NH+]1C.F[B-](F)(F)F
InChIInChI=1S/C7H16N2.BF4/c1-7-8(2)5-4-6-9(7)3;2-1(3,4)5/h7H,4-6H2,1-3H3;/q;-1/p+1
InChIKeyKNTRPULBOIJLMN-UHFFFAOYSA-O
MW216.03 g/mol
LogP0.48
Rot. Bonds

About 1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate

1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate (PubChem CID 87115116) has the molecular formula C7H17BF4N2 and a molecular weight of 216.03 g/mol. Its IUPAC name is 1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate
PubChem CID87115116
Molecular FormulaC7H17BF4N2
Molecular Weight216.03 g/mol
Exact Mass216.14
IUPAC Name1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate
SMILESCC1N(C)CCC[NH+]1C.F[B-](F)(F)F
InChIInChI=1S/C7H16N2.BF4/c1-7-8(2)5-4-6-9(7)3;2-1(3,4)5/h7H,4-6H2,1-3H3;/q;-1/p+1
InChIKeyKNTRPULBOIJLMN-UHFFFAOYSA-O
XLogP0.48
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.03
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-3-propylimidazolidin-1-ium tetrafluoroborate
CID 141103031
1,2,3-trimethylimidazolidin-1-ium phenoxide
CID 139681265
trifluoro-(1-methylpyrrolidin-2-yl)boranuide
CID 147600458
1-ethyl-2,3-dimethylimidazolidin-1-ium fluoride
CID 67177762
1,2-dimethylaziridin-1-ium
CID 59383272
1,2,3-trimethylazocane
CID 58293714
3-(1-methylpyrrolidin-2-yl)propan-1-ol tetrafluoroborate
CID 174876425
1,2-dimethylpyrrolidine;methanol
CID 158560912
azane;1,2-dimethylpyrrolidine;hydroiodide
CID 173111970
1,2-dimethyl-azacyclotetradecane
CID 70834681
1,2-dimethyl-azacyclododecane
CID 70316000
1,2-dimethyl-4-methylideneazepane
CID 166484430

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate?
The IUPAC name of 1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate (CID 87115116) is 1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate.
What is the SMILES notation for 1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate?
The canonical SMILES for 1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate is CC1N(C)CCC[NH+]1C.F[B-](F)(F)F.
What is the InChIKey of 1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate?
The InChIKey is KNTRPULBOIJLMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16N2.BF4/c1-7-8(2)5-4-6-9(7)3;2-1(3,4)5/h7H,4-6H2,1-3H3;/q;-1/p+1.
What are the key properties of 1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate?
1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate has a molecular weight of 216.03 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate is sourced from PubChem (CID 87115116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).