3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid

C31H36N3O8S+ — CID 59283864

About 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid

3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid (PubChem CID 59283864) has the molecular formula C31H36N3O8S+ and a molecular weight of 610.71 g/mol. Its IUPAC name is 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
• PubChem CID: 59283864
• Molecular Formula: C31H36N3O8S+
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.22
• IUPAC Name: 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
• SMILES: COCc1cc(C(=O)NCCOCCN)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12
• InChI: InChI=1S/C31H35N3O8S/c1-21-18-22(30(35)33-13-16-41-15-12-32)19-23(20-40-2)29(21)42-31(36)28-24-8-3-5-10-26(24)34(14-7-17-43(37,38)39)27-11-6-4-9-25(27)28/h3-6,8-11,18-19H,7,12-17,20,32H2,1-2H3,(H-,33,35,37,38,39)/p+1
• InChIKey: MIMWKJGIDRSSRM-UHFFFAOYSA-O
• XLogP: 2.94
• TPSA: 158.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid (CID 59283864) is 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid is COCc1cc(C(=O)NCCOCCN)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12.

What is the InChIKey of 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

The InChIKey is MIMWKJGIDRSSRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35N3O8S/c1-21-18-22(30(35)33-13-16-41-15-12-32)19-23(20-40-2)29(21)42-31(36)28-24-8-3-5-10-26(24)34(14-7-17-43(37,38)39)27-11-6-4-9-25(27)28/h3-6,8-11,18-19H,7,12-17,20,32H2,1-2H3,(H-,33,35,37,38,39)/p+1.

What are the key properties of 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid has a molecular weight of 610.71 g/mol, XLogP of 2.94, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59283864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).