3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid

C25H21BrNO2+ — CID 154095058

IUPAC3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid
SMILESCc1cc(Br)cc(C)c1-c1c(C(=O)O)c2ccccc2[n+](C)c1-c1ccccc1
InChIInChI=1S/C25H20BrNO2/c1-15-13-18(26)14-16(2)21(15)23-22(25(28)29)19-11-7-8-12-20(19)27(3)24(23)17-9-5-4-6-10-17/h4-14H,1-3H3/p+1
InChIKeyUIDQXTVUONPKQH-UHFFFAOYSA-O
MW447.35 g/mol
LogP6.08
Rot. Bonds3

About 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid

3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid (PubChem CID 154095058) has the molecular formula C25H21BrNO2+ and a molecular weight of 447.35 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid
PubChem CID154095058
Molecular FormulaC25H21BrNO2+
Molecular Weight447.35 g/mol
Exact Mass446.08
IUPAC Name3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid
SMILESCc1cc(Br)cc(C)c1-c1c(C(=O)O)c2ccccc2[n+](C)c1-c1ccccc1
InChIInChI=1S/C25H20BrNO2/c1-15-13-18(26)14-16(2)21(15)23-22(25(28)29)19-11-7-8-12-20(19)27(3)24(23)17-9-5-4-6-10-17/h4-14H,1-3H3/p+1
InChIKeyUIDQXTVUONPKQH-UHFFFAOYSA-O
XLogP6.08
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.35
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 167515495
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CID 140979144
7-bromo-5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-carboxylic acid
CID 44581611
CID 173116040
CID 173116040
2,4-dimethylnaphthalene-1-carboxylic acid
CID 100912182
1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid
CID 54514808
4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid
CID 22165122
5-methyl-6-phenylbenzene-1,2,3,4-tetracarboxylic acid
CID 175443870
1,3,10-trimethylacridin-10-ium-9-carboxylate
CID 23057245
3,5-dimethyl-2-(10-methylacridin-10-ium-9-yl)phenol
CID 154709083
1-[2,6-dimethyl-4-(trimethylazaniumyl)phenyl]-10-methylacridin-10-ium-9-carboxylate
CID 154085309

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid?
The IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid (CID 154095058) is 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid?
The canonical SMILES for 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid is Cc1cc(Br)cc(C)c1-c1c(C(=O)O)c2ccccc2[n+](C)c1-c1ccccc1.
What is the InChIKey of 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid?
The InChIKey is UIDQXTVUONPKQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20BrNO2/c1-15-13-18(26)14-16(2)21(15)23-22(25(28)29)19-11-7-8-12-20(19)27(3)24(23)17-9-5-4-6-10-17/h4-14H,1-3H3/p+1.
What are the key properties of 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid?
3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid has a molecular weight of 447.35 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-2-phenylquinolin-1-ium-4-carboxylic acid is sourced from PubChem (CID 154095058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).