1-octyl-3-propylpyridin-1-ium cyanide

C17H28N2 — CID 171571382

IUPAC1-octyl-3-propylpyridin-1-ium cyanide
SMILESCCCCCCCC[n+]1cccc(CCC)c1.[C-]#N
InChIInChI=1S/C16H28N.CN/c1-3-5-6-7-8-9-13-17-14-10-12-16(15-17)11-4-2;1-2/h10,12,14-15H,3-9,11,13H2,1-2H3;/q+1;-1
InChIKeyXJGAGIXWIADJOS-UHFFFAOYSA-N
MW260.43 g/mol
LogP4.38
Rot. Bonds9

About 1-octyl-3-propylpyridin-1-ium cyanide

1-octyl-3-propylpyridin-1-ium cyanide (PubChem CID 171571382) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 1-octyl-3-propylpyridin-1-ium cyanide.

Molecular Properties

Compound Name1-octyl-3-propylpyridin-1-ium cyanide
PubChem CID171571382
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name1-octyl-3-propylpyridin-1-ium cyanide
SMILESCCCCCCCC[n+]1cccc(CCC)c1.[C-]#N
InChIInChI=1S/C16H28N.CN/c1-3-5-6-7-8-9-13-17-14-10-12-16(15-17)11-4-2;1-2/h10,12,14-15H,3-9,11,13H2,1-2H3;/q+1;-1
InChIKeyXJGAGIXWIADJOS-UHFFFAOYSA-N
XLogP4.38
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-dodecyl-3-propylpyridin-1-ium chloride
CID 171570452
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
3-butyl-1-heptylpyridin-1-ium
CID 69397498

Frequently Asked Questions

What is the IUPAC name of 1-octyl-3-propylpyridin-1-ium cyanide?
The IUPAC name of 1-octyl-3-propylpyridin-1-ium cyanide (CID 171571382) is 1-octyl-3-propylpyridin-1-ium cyanide.
What is the SMILES notation for 1-octyl-3-propylpyridin-1-ium cyanide?
The canonical SMILES for 1-octyl-3-propylpyridin-1-ium cyanide is CCCCCCCC[n+]1cccc(CCC)c1.[C-]#N.
What is the InChIKey of 1-octyl-3-propylpyridin-1-ium cyanide?
The InChIKey is XJGAGIXWIADJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N.CN/c1-3-5-6-7-8-9-13-17-14-10-12-16(15-17)11-4-2;1-2/h10,12,14-15H,3-9,11,13H2,1-2H3;/q+1;-1.
What are the key properties of 1-octyl-3-propylpyridin-1-ium cyanide?
1-octyl-3-propylpyridin-1-ium cyanide has a molecular weight of 260.43 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3-propylpyridin-1-ium cyanide is sourced from PubChem (CID 171571382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).