1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate

C15H27ClN2O — CID 57371045

IUPAC1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate
SMILESC(=CC=[N+]1CCCCC1)C=CN1CCCCC1.O.[Cl-]
InChIInChI=1S/C15H25N2.ClH.H2O/c1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;;/h3,8-9,14-15H,1-2,4-7,10-13H2;1H;1H2/q+1;;/p-1
InChIKeyHASDQRWCFWKNGM-UHFFFAOYSA-M
MW286.85 g/mol
LogP-1.01
Rot. Bonds3

About 1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate

1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate (PubChem CID 57371045) has the molecular formula C15H27ClN2O and a molecular weight of 286.85 g/mol. Its IUPAC name is 1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate.

Molecular Properties

Compound Name1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate
PubChem CID57371045
Molecular FormulaC15H27ClN2O
Molecular Weight286.85 g/mol
Exact Mass286.18
IUPAC Name1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate
SMILESC(=CC=[N+]1CCCCC1)C=CN1CCCCC1.O.[Cl-]
InChIInChI=1S/C15H25N2.ClH.H2O/c1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;;/h3,8-9,14-15H,1-2,4-7,10-13H2;1H;1H2/q+1;;/p-1
InChIKeyHASDQRWCFWKNGM-UHFFFAOYSA-M
XLogP-1.01
TPSA37.75 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.85
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate?
The IUPAC name of 1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate (CID 57371045) is 1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate.
What is the SMILES notation for 1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate?
The canonical SMILES for 1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate is C(=CC=[N+]1CCCCC1)C=CN1CCCCC1.O.[Cl-].
What is the InChIKey of 1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate?
The InChIKey is HASDQRWCFWKNGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H25N2.ClH.H2O/c1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;;/h3,8-9,14-15H,1-2,4-7,10-13H2;1H;1H2/q+1;;/p-1.
What are the key properties of 1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate?
1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate has a molecular weight of 286.85 g/mol, XLogP of -1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine;chloride;hydrate is sourced from PubChem (CID 57371045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).