1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone

C30H30N2O2+2 — CID 3048421

IUPAC1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone
SMILESCCc1ccc[n+](C(=O)Cc2ccc(-c3ccc(CC(=O)[n+]4cccc(CC)c4)cc3)cc2)c1
InChIInChI=1S/C30H30N2O2/c1-3-23-7-5-17-31(21-23)29(33)19-25-9-13-27(14-10-25)28-15-11-26(12-16-28)20-30(34)32-18-6-8-24(4-2)22-32/h5-18,21-22H,3-4,19-20H2,1-2H3/q+2
InChIKeySARNZRODPJFKPY-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.82
Rot. Bonds7

About 1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone

1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone (PubChem CID 3048421) has the molecular formula C30H30N2O2+2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone
PubChem CID3048421
Molecular FormulaC30H30N2O2+2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone
SMILESCCc1ccc[n+](C(=O)Cc2ccc(-c3ccc(CC(=O)[n+]4cccc(CC)c4)cc3)cc2)c1
InChIInChI=1S/C30H30N2O2/c1-3-23-7-5-17-31(21-23)29(33)19-25-9-13-27(14-10-25)28-15-11-26(12-16-28)20-30(34)32-18-6-8-24(4-2)22-32/h5-18,21-22H,3-4,19-20H2,1-2H3/q+2
InChIKeySARNZRODPJFKPY-UHFFFAOYSA-N
XLogP4.82
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', '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-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone?
The IUPAC name of 1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone (CID 3048421) is 1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone is CCc1ccc[n+](C(=O)Cc2ccc(-c3ccc(CC(=O)[n+]4cccc(CC)c4)cc3)cc2)c1.
What is the InChIKey of 1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone?
The InChIKey is SARNZRODPJFKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-3-23-7-5-17-31(21-23)29(33)19-25-9-13-27(14-10-25)28-15-11-26(12-16-28)20-30(34)32-18-6-8-24(4-2)22-32/h5-18,21-22H,3-4,19-20H2,1-2H3/q+2.
What are the key properties of 1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone?
1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone has a molecular weight of 450.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 3048421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).