1-butylpyridin-1-ium;chloroaluminum(2+)

C9H14AlClN+3 — CID 68542830

IUPAC1-butylpyridin-1-ium;chloroaluminum(2+)
SMILESCCCC[n+]1ccccc1.[Al+2]Cl
InChIInChI=1S/C9H14N.Al.ClH/c1-2-3-7-10-8-5-4-6-9-10;;/h4-6,8-9H,2-3,7H2,1H3;;1H/q+1;+3;/p-1
InChIKeyACADBFGKPXTDHQ-UHFFFAOYSA-M
MW198.65 g/mol
LogP2.08
Rot. Bonds3

About 1-butylpyridin-1-ium;chloroaluminum(2+)

1-butylpyridin-1-ium;chloroaluminum(2+) (PubChem CID 68542830) has the molecular formula C9H14AlClN+3 and a molecular weight of 198.65 g/mol. Its IUPAC name is 1-butylpyridin-1-ium;chloroaluminum(2+).

Molecular Properties

Compound Name1-butylpyridin-1-ium;chloroaluminum(2+)
PubChem CID68542830
Molecular FormulaC9H14AlClN+3
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name1-butylpyridin-1-ium;chloroaluminum(2+)
SMILESCCCC[n+]1ccccc1.[Al+2]Cl
InChIInChI=1S/C9H14N.Al.ClH/c1-2-3-7-10-8-5-4-6-9-10;;/h4-6,8-9H,2-3,7H2,1H3;;1H/q+1;+3;/p-1
InChIKeyACADBFGKPXTDHQ-UHFFFAOYSA-M
XLogP2.08
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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;tetrachloroiron(1-)
CID 11573533
1-butylpyridin-1-ium;tetrachloroindiganuide
CID 16689404
1-butylpyridin-1-ium;cobalt;methanone
CID 174808200
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-pentylpyridin-1-ium;trihydrobromide
CID 174936866
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
tris(1-decylpyridin-1-ium);tribromide
CID 174755610

Frequently Asked Questions

What is the IUPAC name of 1-butylpyridin-1-ium;chloroaluminum(2+)?
The IUPAC name of 1-butylpyridin-1-ium;chloroaluminum(2+) (CID 68542830) is 1-butylpyridin-1-ium;chloroaluminum(2+).
What is the SMILES notation for 1-butylpyridin-1-ium;chloroaluminum(2+)?
The canonical SMILES for 1-butylpyridin-1-ium;chloroaluminum(2+) is CCCC[n+]1ccccc1.[Al+2]Cl.
What is the InChIKey of 1-butylpyridin-1-ium;chloroaluminum(2+)?
The InChIKey is ACADBFGKPXTDHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N.Al.ClH/c1-2-3-7-10-8-5-4-6-9-10;;/h4-6,8-9H,2-3,7H2,1H3;;1H/q+1;+3;/p-1.
What are the key properties of 1-butylpyridin-1-ium;chloroaluminum(2+)?
1-butylpyridin-1-ium;chloroaluminum(2+) has a molecular weight of 198.65 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyridin-1-ium;chloroaluminum(2+) is sourced from PubChem (CID 68542830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).