1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid

C24H31N3O9S — CID 174467563

About 1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid

1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid (PubChem CID 174467563) has the molecular formula C24H31N3O9S and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid
• PubChem CID: 174467563
• Molecular Formula: C24H31N3O9S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.18
• IUPAC Name: 1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid
• SMILES: CCC1(C(=O)O)C=C(C)C=C(C(=O)O)C1.O=C1CN(c2ccc(N3CCOCC3)cc2)C(S(=O)(=O)O)N1
• InChI: InChI=1S/C13H17N3O5S.C11H14O4/c17-12-9-16(13(14-12)22(18,19)20)11-3-1-10(2-4-11)15-5-7-21-8-6-15;1-3-11(10(14)15)5-7(2)4-8(6-11)9(12)13/h1-4,13H,5-9H2,(H,14,17)(H,18,19,20);4-5H,3,6H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: VAAPAPNDGYYVKQ-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 173.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid?

The IUPAC name of 1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid (CID 174467563) is 1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid.

What is the SMILES notation for 1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid?

The canonical SMILES for 1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid is CCC1(C(=O)O)C=C(C)C=C(C(=O)O)C1.O=C1CN(c2ccc(N3CCOCC3)cc2)C(S(=O)(=O)O)N1.

What is the InChIKey of 1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid?

The InChIKey is VAAPAPNDGYYVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S.C11H14O4/c17-12-9-16(13(14-12)22(18,19)20)11-3-1-10(2-4-11)15-5-7-21-8-6-15;1-3-11(10(14)15)5-7(2)4-8(6-11)9(12)13/h1-4,13H,5-9H2,(H,14,17)(H,18,19,20);4-5H,3,6H2,1-2H3,(H,12,13)(H,14,15).

What are the key properties of 1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid?

1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid has a molecular weight of 537.59 g/mol, XLogP of 1.46, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid is sourced from PubChem (CID 174467563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).