1-butylpyridin-1-ium;cobalt;methanone

C13H18CoNO4-3 — CID 174808200

IUPAC1-butylpyridin-1-ium;cobalt;methanone
SMILESCCCC[n+]1ccccc1.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[Co]
InChIInChI=1S/C9H14N.4CHO.Co/c1-2-3-7-10-8-5-4-6-9-10;4*1-2;/h4-6,8-9H,2-3,7H2,1H3;4*1H;/q+1;4*-1;
InChIKeyQLJXJNTVEADZBK-UHFFFAOYSA-N
MW311.22 g/mol
LogP0.68
Rot. Bonds3

About 1-butylpyridin-1-ium;cobalt;methanone

1-butylpyridin-1-ium;cobalt;methanone (PubChem CID 174808200) has the molecular formula C13H18CoNO4-3 and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-butylpyridin-1-ium;cobalt;methanone.

Molecular Properties

Compound Name1-butylpyridin-1-ium;cobalt;methanone
PubChem CID174808200
Molecular FormulaC13H18CoNO4-3
Molecular Weight311.22 g/mol
Exact Mass311.06
IUPAC Name1-butylpyridin-1-ium;cobalt;methanone
SMILESCCCC[n+]1ccccc1.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[Co]
InChIInChI=1S/C9H14N.4CHO.Co/c1-2-3-7-10-8-5-4-6-9-10;4*1-2;/h4-6,8-9H,2-3,7H2,1H3;4*1H;/q+1;4*-1;
InChIKeyQLJXJNTVEADZBK-UHFFFAOYSA-N
XLogP0.68
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-butylpyridin-1-ium;sulfane
CID 174615974
1-butylpyridin-1-ium;chloroaluminum(2+)
CID 68542830
1-butylpyridin-1-ium;tetrachloroiron(1-)
CID 11573533
1-butylpyridin-1-ium;tetrachloroindiganuide
CID 16689404
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-pentylpyridin-1-ium;trihydrobromide
CID 174936866
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
bis(1-octylpyridin-1-ium) dibromide
CID 159443545

Frequently Asked Questions

What is the IUPAC name of 1-butylpyridin-1-ium;cobalt;methanone?
The IUPAC name of 1-butylpyridin-1-ium;cobalt;methanone (CID 174808200) is 1-butylpyridin-1-ium;cobalt;methanone.
What is the SMILES notation for 1-butylpyridin-1-ium;cobalt;methanone?
The canonical SMILES for 1-butylpyridin-1-ium;cobalt;methanone is CCCC[n+]1ccccc1.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[Co].
What is the InChIKey of 1-butylpyridin-1-ium;cobalt;methanone?
The InChIKey is QLJXJNTVEADZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N.4CHO.Co/c1-2-3-7-10-8-5-4-6-9-10;4*1-2;/h4-6,8-9H,2-3,7H2,1H3;4*1H;/q+1;4*-1;.
What are the key properties of 1-butylpyridin-1-ium;cobalt;methanone?
1-butylpyridin-1-ium;cobalt;methanone has a molecular weight of 311.22 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyridin-1-ium;cobalt;methanone is sourced from PubChem (CID 174808200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).