1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide

C24H26Br2N2O2 — CID 46907460

IUPAC1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide
SMILESCc1cc[n+](CC(=O)CCc2ccc(C(=O)C[n+]3ccc(C)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C24H26N2O2.2BrH/c1-19-9-13-25(14-10-19)17-23(27)8-5-21-3-6-22(7-4-21)24(28)18-26-15-11-20(2)12-16-26;;/h3-4,6-7,9-16H,5,8,17-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyZFRKDSXCHKSNGG-UHFFFAOYSA-L
MW534.29 g/mol
LogP-3.03
Rot. Bonds8

About 1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide

1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide (PubChem CID 46907460) has the molecular formula C24H26Br2N2O2 and a molecular weight of 534.29 g/mol. Its IUPAC name is 1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide.

Molecular Properties

Compound Name1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide
PubChem CID46907460
Molecular FormulaC24H26Br2N2O2
Molecular Weight534.29 g/mol
Exact Mass532.04
IUPAC Name1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide
SMILESCc1cc[n+](CC(=O)CCc2ccc(C(=O)C[n+]3ccc(C)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C24H26N2O2.2BrH/c1-19-9-13-25(14-10-19)17-23(27)8-5-21-3-6-22(7-4-21)24(28)18-26-15-11-20(2)12-16-26;;/h3-4,6-7,9-16H,5,8,17-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyZFRKDSXCHKSNGG-UHFFFAOYSA-L
XLogP-3.03
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.29
LogP ≤ 5-3.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide?
The IUPAC name of 1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide (CID 46907460) is 1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide.
What is the SMILES notation for 1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide?
The canonical SMILES for 1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide is Cc1cc[n+](CC(=O)CCc2ccc(C(=O)C[n+]3ccc(C)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide?
The InChIKey is ZFRKDSXCHKSNGG-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H26N2O2.2BrH/c1-19-9-13-25(14-10-19)17-23(27)8-5-21-3-6-22(7-4-21)24(28)18-26-15-11-20(2)12-16-26;;/h3-4,6-7,9-16H,5,8,17-18H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide?
1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide has a molecular weight of 534.29 g/mol, XLogP of -3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide is sourced from PubChem (CID 46907460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).