1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide

C24H26BrNO — CID 159353810

IUPAC1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide
SMILESCc1cccc(C)c1CC(=O)C[n+]1c(C)ccc(-c2ccccc2)c1C.[Br-]
InChIInChI=1S/C24H26NO.BrH/c1-17-9-8-10-18(2)24(17)15-22(26)16-25-19(3)13-14-23(20(25)4)21-11-6-5-7-12-21;/h5-14H,15-16H2,1-4H3;1H/q+1;/p-1
InChIKeyNTNBCPAXXSBZAX-UHFFFAOYSA-M
MW424.38 g/mol
LogP1.69
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide

1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide (PubChem CID 159353810) has the molecular formula C24H26BrNO and a molecular weight of 424.38 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide
PubChem CID159353810
Molecular FormulaC24H26BrNO
Molecular Weight424.38 g/mol
Exact Mass423.12
IUPAC Name1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide
SMILESCc1cccc(C)c1CC(=O)C[n+]1c(C)ccc(-c2ccccc2)c1C.[Br-]
InChIInChI=1S/C24H26NO.BrH/c1-17-9-8-10-18(2)24(17)15-22(26)16-25-19(3)13-14-23(20(25)4)21-11-6-5-7-12-21;/h5-14H,15-16H2,1-4H3;1H/q+1;/p-1
InChIKeyNTNBCPAXXSBZAX-UHFFFAOYSA-M
XLogP1.69
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.69
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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Related Compounds

1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide
CID 158433478
1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide
CID 159447069
1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
CID 131294965
1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one
CID 159619482
1-(2,6-dimethylphenyl)-3-(methylamino)propan-2-one
CID 116553750
1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one
CID 130766658
carbonic acid;1,2-dimethyl-3-phenylbenzene
CID 67785413
1-(2,6-dimethylphenyl)pent-4-en-2-one
CID 116659518
1-(benzylideneamino)-3-(2,6-dimethylphenyl)propan-2-one
CID 157328238
2-[2-(hydroxymethyl)-3-methylphenyl]benzoic acid
CID 66966199
acetic acid;(2,6-dimethylphenyl)methanol
CID 71387321
1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide
CID 159555879

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide (CID 159353810) is 1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide is Cc1cccc(C)c1CC(=O)C[n+]1c(C)ccc(-c2ccccc2)c1C.[Br-].
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide?
The InChIKey is NTNBCPAXXSBZAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26NO.BrH/c1-17-9-8-10-18(2)24(17)15-22(26)16-25-19(3)13-14-23(20(25)4)21-11-6-5-7-12-21;/h5-14H,15-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide?
1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide has a molecular weight of 424.38 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide is sourced from PubChem (CID 159353810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).