3-butyl-1-propylpiperidin-1-ium cyanide

C13H26N2 — CID 171570482

IUPAC3-butyl-1-propylpiperidin-1-ium cyanide
SMILESCCCCC1CCC[NH+](CCC)C1.[C-]#N
InChIInChI=1S/C12H25N.CN/c1-3-5-7-12-8-6-10-13(11-12)9-4-2;1-2/h12H,3-11H2,1-2H3;/q;-1/p+1
InChIKeyUIMFSVACIXMNQM-UHFFFAOYSA-O
MW210.36 g/mol
LogP1.98
Rot. Bonds5

About 3-butyl-1-propylpiperidin-1-ium cyanide

3-butyl-1-propylpiperidin-1-ium cyanide (PubChem CID 171570482) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is 3-butyl-1-propylpiperidin-1-ium cyanide.

Molecular Properties

Compound Name3-butyl-1-propylpiperidin-1-ium cyanide
PubChem CID171570482
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name3-butyl-1-propylpiperidin-1-ium cyanide
SMILESCCCCC1CCC[NH+](CCC)C1.[C-]#N
InChIInChI=1S/C12H25N.CN/c1-3-5-7-12-8-6-10-13(11-12)9-4-2;1-2/h12H,3-11H2,1-2H3;/q;-1/p+1
InChIKeyUIMFSVACIXMNQM-UHFFFAOYSA-O
XLogP1.98
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-propylpiperidin-1-ium fluoride
CID 171570345
3-butyl-1-pentylpiperidin-1-ium chloride
CID 171570455
3-ethyl-1-hexylpiperidin-1-ium cyanide
CID 171569610
1-dodecyl-3-ethylpiperidin-1-ium cyanide
CID 171569818
1,3-di(icosyl)piperidin-1-ium bromide
CID 162511793
1,3-di(nonadecyl)piperidin-1-ium chloride
CID 162511824
1,3-di(nonyl)piperidin-1-ium bromide
CID 162511915
1-hexyl-3-propylpiperidin-1-ium chloride
CID 171571494
1-butyl-3-ethylpiperidin-1-ium fluoride
CID 171571636
3-butyl-1-pentylpyrrolidin-1-ium fluoride
CID 171570680
3-propyl-1-undecylpyrrolidin-1-ium cyanide
CID 171571155
1-dodecyl-3-propylpyrrolidin-1-ium cyanide
CID 171571319

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-propylpiperidin-1-ium cyanide?
The IUPAC name of 3-butyl-1-propylpiperidin-1-ium cyanide (CID 171570482) is 3-butyl-1-propylpiperidin-1-ium cyanide.
What is the SMILES notation for 3-butyl-1-propylpiperidin-1-ium cyanide?
The canonical SMILES for 3-butyl-1-propylpiperidin-1-ium cyanide is CCCCC1CCC[NH+](CCC)C1.[C-]#N.
What is the InChIKey of 3-butyl-1-propylpiperidin-1-ium cyanide?
The InChIKey is UIMFSVACIXMNQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H25N.CN/c1-3-5-7-12-8-6-10-13(11-12)9-4-2;1-2/h12H,3-11H2,1-2H3;/q;-1/p+1.
What are the key properties of 3-butyl-1-propylpiperidin-1-ium cyanide?
3-butyl-1-propylpiperidin-1-ium cyanide has a molecular weight of 210.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-propylpiperidin-1-ium cyanide is sourced from PubChem (CID 171570482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).