1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate

C14H25BF4N2O — CID 10914295

IUPAC1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate
SMILESCC[N+]1=C(N2CCCCCC2=O)CCCCC1.F[B-](F)(F)F
InChIInChI=1S/C14H25N2O.BF4/c1-2-15-11-7-3-5-9-13(15)16-12-8-4-6-10-14(16)17;2-1(3,4)5/h2-12H2,1H3;/q+1;-1
InChIKeyLLMDFWSPKXYWKT-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.69
Rot. Bonds1

About 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate

1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate (PubChem CID 10914295) has the molecular formula C14H25BF4N2O and a molecular weight of 324.17 g/mol. Its IUPAC name is 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate.

Molecular Properties

Compound Name1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate
PubChem CID10914295
Molecular FormulaC14H25BF4N2O
Molecular Weight324.17 g/mol
Exact Mass324.20
IUPAC Name1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate
SMILESCC[N+]1=C(N2CCCCCC2=O)CCCCC1.F[B-](F)(F)F
InChIInChI=1S/C14H25N2O.BF4/c1-2-15-11-7-3-5-9-13(15)16-12-8-4-6-10-14(16)17;2-1(3,4)5/h2-12H2,1H3;/q+1;-1
InChIKeyLLMDFWSPKXYWKT-UHFFFAOYSA-N
XLogP3.69
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate?
The IUPAC name of 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate (CID 10914295) is 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate.
What is the SMILES notation for 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate?
The canonical SMILES for 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate is CC[N+]1=C(N2CCCCCC2=O)CCCCC1.F[B-](F)(F)F.
What is the InChIKey of 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate?
The InChIKey is LLMDFWSPKXYWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N2O.BF4/c1-2-15-11-7-3-5-9-13(15)16-12-8-4-6-10-14(16)17;2-1(3,4)5/h2-12H2,1H3;/q+1;-1.
What are the key properties of 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate?
1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate has a molecular weight of 324.17 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate is sourced from PubChem (CID 10914295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).