1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate

C13H22BClF4N2 — CID 11472940

IUPAC1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate
SMILESCl/C(C=[N+]1CCCCC1)=C\N1CCCCC1.F[B-](F)(F)F
InChIInChI=1S/C13H22ClN2.BF4/c14-13(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16;2-1(3,4)5/h11-12H,1-10H2;/q+1;-1
InChIKeyJUNFLKADESADBQ-UHFFFAOYSA-N
MW328.59 g/mol
LogP4.12
Rot. Bonds2

About 1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate

1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate (PubChem CID 11472940) has the molecular formula C13H22BClF4N2 and a molecular weight of 328.59 g/mol. Its IUPAC name is 1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate.

Molecular Properties

Compound Name1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate
PubChem CID11472940
Molecular FormulaC13H22BClF4N2
Molecular Weight328.59 g/mol
Exact Mass328.15
IUPAC Name1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate
SMILESCl/C(C=[N+]1CCCCC1)=C\N1CCCCC1.F[B-](F)(F)F
InChIInChI=1S/C13H22ClN2.BF4/c14-13(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16;2-1(3,4)5/h11-12H,1-10H2;/q+1;-1
InChIKeyJUNFLKADESADBQ-UHFFFAOYSA-N
XLogP4.12
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.59
LogP ≤ 54.12
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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Related Compounds

1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine hexafluorophosphate
CID 11361189
1-(2-Chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl)piperidine
CID 72816687
1-[(E)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine
CID 89692926
1-[(E)-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine;trifluoroborane;fluoride
CID 157557018
1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine
CID 11361190
E-1-(2-Chloro-3-(piperidin-1-yl)allylidene)piperidin-1-ium Hexafluorophosphate(V)
CID 171382295

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate?
The IUPAC name of 1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate (CID 11472940) is 1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate.
What is the SMILES notation for 1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate?
The canonical SMILES for 1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate is Cl/C(C=[N+]1CCCCC1)=C\N1CCCCC1.F[B-](F)(F)F.
What is the InChIKey of 1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate?
The InChIKey is JUNFLKADESADBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN2.BF4/c14-13(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16;2-1(3,4)5/h11-12H,1-10H2;/q+1;-1.
What are the key properties of 1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate?
1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate has a molecular weight of 328.59 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-chloro-3-piperidin-1-ium-1-ylideneprop-1-enyl]piperidine tetrafluoroborate is sourced from PubChem (CID 11472940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).