1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium

C22H28N2+2 — CID 72724908

IUPAC1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium
SMILESc1cc[n+](CCCCCCCC[n+]2cccc3ccccc32)cc1
InChIInChI=1S/C22H28N2/c1(3-8-16-23-17-9-5-10-18-23)2-4-11-19-24-20-12-14-21-13-6-7-15-22(21)24/h5-7,9-10,12-15,17-18,20H,1-4,8,11,16,19H2/q+2
InChIKeyVLINJGAWQXONRY-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.46
Rot. Bonds9

About 1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium

1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium (PubChem CID 72724908) has the molecular formula C22H28N2+2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium.

Molecular Properties

Compound Name1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium
PubChem CID72724908
Molecular FormulaC22H28N2+2
Molecular Weight320.48 g/mol
Exact Mass320.22
IUPAC Name1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium
SMILESc1cc[n+](CCCCCCCC[n+]2cccc3ccccc32)cc1
InChIInChI=1S/C22H28N2/c1(3-8-16-23-17-9-5-10-18-23)2-4-11-19-24-20-12-14-21-13-6-7-15-22(21)24/h5-7,9-10,12-15,17-18,20H,1-4,8,11,16,19H2/q+2
InChIKeyVLINJGAWQXONRY-UHFFFAOYSA-N
XLogP4.46
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium?
The IUPAC name of 1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium (CID 72724908) is 1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium.
What is the SMILES notation for 1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium?
The canonical SMILES for 1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium is c1cc[n+](CCCCCCCC[n+]2cccc3ccccc32)cc1.
What is the InChIKey of 1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium?
The InChIKey is VLINJGAWQXONRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2/c1(3-8-16-23-17-9-5-10-18-23)2-4-11-19-24-20-12-14-21-13-6-7-15-22(21)24/h5-7,9-10,12-15,17-18,20H,1-4,8,11,16,19H2/q+2.
What are the key properties of 1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium?
1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium has a molecular weight of 320.48 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium is sourced from PubChem (CID 72724908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).