1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium

C15H20N2O+2 — CID 67240890

IUPAC1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium
SMILESCC(C)OCC[n+]1ccc(-c2cc[nH+]cc2)cc1
InChIInChI=1S/C15H19N2O/c1-13(2)18-12-11-17-9-5-15(6-10-17)14-3-7-16-8-4-14/h3-10,13H,11-12H2,1-2H3/q+1/p+1
InChIKeyLPVQVHIXJRLLDO-UHFFFAOYSA-O
MW244.34 g/mol
LogP1.88
Rot. Bonds5

About 1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium

1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium (PubChem CID 67240890) has the molecular formula C15H20N2O+2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium.

Molecular Properties

Compound Name1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium
PubChem CID67240890
Molecular FormulaC15H20N2O+2
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium
SMILESCC(C)OCC[n+]1ccc(-c2cc[nH+]cc2)cc1
InChIInChI=1S/C15H19N2O/c1-13(2)18-12-11-17-9-5-15(6-10-17)14-3-7-16-8-4-14/h3-10,13H,11-12H2,1-2H3/q+1/p+1
InChIKeyLPVQVHIXJRLLDO-UHFFFAOYSA-O
XLogP1.88
TPSA27.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium?
The IUPAC name of 1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium (CID 67240890) is 1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium.
What is the SMILES notation for 1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium?
The canonical SMILES for 1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium is CC(C)OCC[n+]1ccc(-c2cc[nH+]cc2)cc1.
What is the InChIKey of 1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium?
The InChIKey is LPVQVHIXJRLLDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19N2O/c1-13(2)18-12-11-17-9-5-15(6-10-17)14-3-7-16-8-4-14/h3-10,13H,11-12H2,1-2H3/q+1/p+1.
What are the key properties of 1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium?
1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium has a molecular weight of 244.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium is sourced from PubChem (CID 67240890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).