1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate

C11H20BClF4N2 — CID 87130892

IUPAC1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate
SMILESClC(N1CCCCC1)=[N+]1CCCCC1.F[B-](F)(F)F
InChIInChI=1S/C11H20ClN2.BF4/c12-11(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2-1(3,4)5/h1-10H2;/q+1;-1
InChIKeySTWXVHYYGUMHBP-UHFFFAOYSA-N
MW302.55 g/mol
LogP3.56
Rot. Bonds

About 1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate

1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate (PubChem CID 87130892) has the molecular formula C11H20BClF4N2 and a molecular weight of 302.55 g/mol. Its IUPAC name is 1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate.

Molecular Properties

Compound Name1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate
PubChem CID87130892
Molecular FormulaC11H20BClF4N2
Molecular Weight302.55 g/mol
Exact Mass302.13
IUPAC Name1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate
SMILESClC(N1CCCCC1)=[N+]1CCCCC1.F[B-](F)(F)F
InChIInChI=1S/C11H20ClN2.BF4/c12-11(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2-1(3,4)5/h1-10H2;/q+1;-1
InChIKeySTWXVHYYGUMHBP-UHFFFAOYSA-N
XLogP3.56
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.55
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate?
The IUPAC name of 1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate (CID 87130892) is 1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate.
What is the SMILES notation for 1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate?
The canonical SMILES for 1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate is ClC(N1CCCCC1)=[N+]1CCCCC1.F[B-](F)(F)F.
What is the InChIKey of 1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate?
The InChIKey is STWXVHYYGUMHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN2.BF4/c12-11(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2-1(3,4)5/h1-10H2;/q+1;-1.
What are the key properties of 1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate?
1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate has a molecular weight of 302.55 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(piperidin-1-ium-1-ylidene)methyl]piperidine tetrafluoroborate is sourced from PubChem (CID 87130892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).