3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid

C30H33N2O6S+ — CID 121353929

About 3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid

3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid (PubChem CID 121353929) has the molecular formula C30H33N2O6S+ and a molecular weight of 549.67 g/mol. Its IUPAC name is 3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
• PubChem CID: 121353929
• Molecular Formula: C30H33N2O6S+
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.21
• IUPAC Name: 3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
• SMILES: CCCCNC(=O)c1cc(C)c(OC(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccccc23)c(C)c1
• InChI: InChI=1S/C30H32N2O6S/c1-4-5-15-31-29(33)22-18-20(2)28(21(3)19-22)38-30(34)27-23-11-6-8-13-25(23)32(16-10-17-39(35,36)37)26-14-9-7-12-24(26)27/h6-9,11-14,18-19H,4-5,10,15-17H2,1-3H3,(H-,31,33,35,36,37)/p+1
• InChIKey: PCAPDRJDFJSBBB-UHFFFAOYSA-O
• XLogP: 4.92
• TPSA: 113.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid (CID 121353929) is 3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid is CCCCNC(=O)c1cc(C)c(OC(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccccc23)c(C)c1.

What is the InChIKey of 3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

The InChIKey is PCAPDRJDFJSBBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32N2O6S/c1-4-5-15-31-29(33)22-18-20(2)28(21(3)19-22)38-30(34)27-23-11-6-8-13-25(23)32(16-10-17-39(35,36)37)26-14-9-7-12-24(26)27/h6-9,11-14,18-19H,4-5,10,15-17H2,1-3H3,(H-,31,33,35,36,37)/p+1.

What are the key properties of 3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid has a molecular weight of 549.67 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid is sourced from PubChem (CID 121353929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).