3-butyl-1-pentylpiperidin-1-ium chloride

C14H30ClN — CID 171570455

IUPAC3-butyl-1-pentylpiperidin-1-ium chloride
SMILESCCCCC[NH+]1CCCC(CCCC)C1.[Cl-]
InChIInChI=1S/C14H29N.ClH/c1-3-5-7-11-15-12-8-10-14(13-15)9-6-4-2;/h14H,3-13H2,1-2H3;1H
InChIKeyYFDYKJLHIQWQRY-UHFFFAOYSA-N
MW247.85 g/mol
LogP-0.33
Rot. Bonds7

About 3-butyl-1-pentylpiperidin-1-ium chloride

3-butyl-1-pentylpiperidin-1-ium chloride (PubChem CID 171570455) has the molecular formula C14H30ClN and a molecular weight of 247.85 g/mol. Its IUPAC name is 3-butyl-1-pentylpiperidin-1-ium chloride.

Molecular Properties

Compound Name3-butyl-1-pentylpiperidin-1-ium chloride
PubChem CID171570455
Molecular FormulaC14H30ClN
Molecular Weight247.85 g/mol
Exact Mass247.21
IUPAC Name3-butyl-1-pentylpiperidin-1-ium chloride
SMILESCCCCC[NH+]1CCCC(CCCC)C1.[Cl-]
InChIInChI=1S/C14H29N.ClH/c1-3-5-7-11-15-12-8-10-14(13-15)9-6-4-2;/h14H,3-13H2,1-2H3;1H
InChIKeyYFDYKJLHIQWQRY-UHFFFAOYSA-N
XLogP-0.33
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.85
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-di(nonadecyl)piperidin-1-ium chloride
CID 162511824
1,3-di(icosyl)piperidin-1-ium bromide
CID 162511793
1-hexyl-3-propylpiperidin-1-ium chloride
CID 171571494
1,3-di(nonyl)piperidin-1-ium bromide
CID 162511915
3-butyl-1-propylpiperidin-1-ium fluoride
CID 171570345
3-butyl-1-undecylpyrrolidin-1-ium chloride
CID 171571284
3-butyl-1-propylpiperidin-1-ium cyanide
CID 171570482
3-butyl-1-pentylpyrrolidin-1-ium fluoride
CID 171570680
3-butyl-1-octylpyrrolidin-1-ium fluoride
CID 171571275
1,3-di(tetradecyl)pyrrolidin-1-ium chloride
CID 162511911
1-dodecyl-3-ethylpiperidin-1-ium cyanide
CID 171569818
3-ethyl-1-hexylpiperidin-1-ium cyanide
CID 171569610

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-pentylpiperidin-1-ium chloride?
The IUPAC name of 3-butyl-1-pentylpiperidin-1-ium chloride (CID 171570455) is 3-butyl-1-pentylpiperidin-1-ium chloride.
What is the SMILES notation for 3-butyl-1-pentylpiperidin-1-ium chloride?
The canonical SMILES for 3-butyl-1-pentylpiperidin-1-ium chloride is CCCCC[NH+]1CCCC(CCCC)C1.[Cl-].
What is the InChIKey of 3-butyl-1-pentylpiperidin-1-ium chloride?
The InChIKey is YFDYKJLHIQWQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N.ClH/c1-3-5-7-11-15-12-8-10-14(13-15)9-6-4-2;/h14H,3-13H2,1-2H3;1H.
What are the key properties of 3-butyl-1-pentylpiperidin-1-ium chloride?
3-butyl-1-pentylpiperidin-1-ium chloride has a molecular weight of 247.85 g/mol, XLogP of -0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-pentylpiperidin-1-ium chloride is sourced from PubChem (CID 171570455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).