4-methyl-1-propylpyridin-1-ium cyanide

C10H14N2 — CID 171571346

IUPAC4-methyl-1-propylpyridin-1-ium cyanide
SMILESCCC[n+]1ccc(C)cc1.[C-]#N
InChIInChI=1S/C9H14N.CN/c1-3-6-10-7-4-9(2)5-8-10;1-2/h4-5,7-8H,3,6H2,1-2H3;/q+1;-1
InChIKeyGDHJMLZXKWNNAV-UHFFFAOYSA-N
MW162.24 g/mol
LogP1.79
Rot. Bonds2

About 4-methyl-1-propylpyridin-1-ium cyanide

4-methyl-1-propylpyridin-1-ium cyanide (PubChem CID 171571346) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 4-methyl-1-propylpyridin-1-ium cyanide.

Molecular Properties

Compound Name4-methyl-1-propylpyridin-1-ium cyanide
PubChem CID171571346
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name4-methyl-1-propylpyridin-1-ium cyanide
SMILESCCC[n+]1ccc(C)cc1.[C-]#N
InChIInChI=1S/C9H14N.CN/c1-3-6-10-7-4-9(2)5-8-10;1-2/h4-5,7-8H,3,6H2,1-2H3;/q+1;-1
InChIKeyGDHJMLZXKWNNAV-UHFFFAOYSA-N
XLogP1.79
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 51.79
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propylpyridin-1-ium cyanide?
The IUPAC name of 4-methyl-1-propylpyridin-1-ium cyanide (CID 171571346) is 4-methyl-1-propylpyridin-1-ium cyanide.
What is the SMILES notation for 4-methyl-1-propylpyridin-1-ium cyanide?
The canonical SMILES for 4-methyl-1-propylpyridin-1-ium cyanide is CCC[n+]1ccc(C)cc1.[C-]#N.
What is the InChIKey of 4-methyl-1-propylpyridin-1-ium cyanide?
The InChIKey is GDHJMLZXKWNNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N.CN/c1-3-6-10-7-4-9(2)5-8-10;1-2/h4-5,7-8H,3,6H2,1-2H3;/q+1;-1.
What are the key properties of 4-methyl-1-propylpyridin-1-ium cyanide?
4-methyl-1-propylpyridin-1-ium cyanide has a molecular weight of 162.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propylpyridin-1-ium cyanide is sourced from PubChem (CID 171571346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).