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

C13H26N2 — CID 171569817

IUPAC1-butyl-1-propylpiperidin-1-ium cyanide
SMILESCCCC[N+]1(CCC)CCCCC1.[C-]#N
InChIInChI=1S/C12H26N.CN/c1-3-5-10-13(9-4-2)11-7-6-8-12-13;1-2/h3-12H2,1-2H3;/q+1;-1
InChIKeyPBBZNOHKJCTAPC-UHFFFAOYSA-N
MW210.36 g/mol
LogP3.29
Rot. Bonds5

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

1-butyl-1-propylpiperidin-1-ium cyanide (PubChem CID 171569817) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is 1-butyl-1-propylpiperidin-1-ium cyanide.

Molecular Properties

Compound Name1-butyl-1-propylpiperidin-1-ium cyanide
PubChem CID171569817
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name1-butyl-1-propylpiperidin-1-ium cyanide
SMILESCCCC[N+]1(CCC)CCCCC1.[C-]#N
InChIInChI=1S/C12H26N.CN/c1-3-5-10-13(9-4-2)11-7-6-8-12-13;1-2/h3-12H2,1-2H3;/q+1;-1
InChIKeyPBBZNOHKJCTAPC-UHFFFAOYSA-N
XLogP3.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-1-hexylpyrrolidin-1-ium cyanide
CID 171569809
1-decyl-1-propylpiperidin-1-ium
CID 171570313
1-octadecyl-1-propylpyrrolidin-1-ium
CID 69390349
1-butyl-1-pentylpiperidin-1-ium fluoride
CID 171571240
1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 71247353
1,1-dipropylazepan-1-ium iodide
CID 22406023
3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine
CID 164938804
1-nonyl-1-propylpyrrolidin-1-ium fluoride
CID 171570761
1,1-dioctylpiperidin-1-ium
CID 23148538
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286
1-butyl-1-octylpyrrolidin-1-ium
CID 66835414
1-butyl-1-heptadecylpyrrolidin-1-ium
CID 69388710

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-propylpiperidin-1-ium cyanide?
The IUPAC name of 1-butyl-1-propylpiperidin-1-ium cyanide (CID 171569817) is 1-butyl-1-propylpiperidin-1-ium cyanide.
What is the SMILES notation for 1-butyl-1-propylpiperidin-1-ium cyanide?
The canonical SMILES for 1-butyl-1-propylpiperidin-1-ium cyanide is CCCC[N+]1(CCC)CCCCC1.[C-]#N.
What is the InChIKey of 1-butyl-1-propylpiperidin-1-ium cyanide?
The InChIKey is PBBZNOHKJCTAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N.CN/c1-3-5-10-13(9-4-2)11-7-6-8-12-13;1-2/h3-12H2,1-2H3;/q+1;-1.
What are the key properties of 1-butyl-1-propylpiperidin-1-ium cyanide?
1-butyl-1-propylpiperidin-1-ium cyanide has a molecular weight of 210.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-propylpiperidin-1-ium cyanide is sourced from PubChem (CID 171569817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).