1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid

C31H28N4O4S — CID 87185357

IUPAC1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid
SMILESCCc1ccccc1-n1c(=O)n(C)c2cnc3ccc(-c4cccnc4)cc3c21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H20N4O.C7H8O3S/c1-3-16-7-4-5-9-21(16)28-23-19-13-17(18-8-6-12-25-14-18)10-11-20(19)26-15-22(23)27(2)24(28)29;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyJQNYHWUXIGASRU-UHFFFAOYSA-N
MW552.66 g/mol
LogP5.74
Rot. Bonds4

About 1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid

1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid (PubChem CID 87185357) has the molecular formula C31H28N4O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid
PubChem CID87185357
Molecular FormulaC31H28N4O4S
Molecular Weight552.66 g/mol
Exact Mass552.18
IUPAC Name1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid
SMILESCCc1ccccc1-n1c(=O)n(C)c2cnc3ccc(-c4cccnc4)cc3c21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H20N4O.C7H8O3S/c1-3-16-7-4-5-9-21(16)28-23-19-13-17(18-8-6-12-25-14-18)10-11-20(19)26-15-22(23)27(2)24(28)29;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyJQNYHWUXIGASRU-UHFFFAOYSA-N
XLogP5.74
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid?
The IUPAC name of 1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid (CID 87185357) is 1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid is CCc1ccccc1-n1c(=O)n(C)c2cnc3ccc(-c4cccnc4)cc3c21.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid?
The InChIKey is JQNYHWUXIGASRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O.C7H8O3S/c1-3-16-7-4-5-9-21(16)28-23-19-13-17(18-8-6-12-25-14-18)10-11-20(19)26-15-22(23)27(2)24(28)29;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H,3H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid?
1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid has a molecular weight of 552.66 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87185357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).