3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid

C40H54N3O13S+ — CID 59017873

About 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid

3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid (PubChem CID 59017873) has the molecular formula C40H54N3O13S+ and a molecular weight of 816.95 g/mol. Its IUPAC name is 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid
• PubChem CID: 59017873
• Molecular Formula: C40H54N3O13S+
• Molecular Weight: 816.95 g/mol
• Exact Mass: 816.34
• IUPAC Name: 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid
• SMILES: COCCOCCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)NCCOCCN)cc1C)c1cc(OCCOCCOC)ccc1[n+]2CCCS(=O)(=O)O
• InChI: InChI=1S/C40H53N3O13S/c1-28-24-30(39(44)42-11-14-51-13-10-41)25-29(2)38(28)56-40(45)37-33-26-31(54-21-19-52-17-15-49-3)6-8-35(33)43(12-5-23-57(46,47)48)36-9-7-32(27-34(36)37)55-22-20-53-18-16-50-4/h6-9,24-27H,5,10-23,41H2,1-4H3,(H-,42,44,46,47,48)/p+1
• InChIKey: YQHDVSNIBRKATF-UHFFFAOYSA-O
• XLogP: 3.18
• TPSA: 204.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.95
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid (CID 59017873) is 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid is COCCOCCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)NCCOCCN)cc1C)c1cc(OCCOCCOC)ccc1[n+]2CCCS(=O)(=O)O.

What is the InChIKey of 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid?

The InChIKey is YQHDVSNIBRKATF-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H53N3O13S/c1-28-24-30(39(44)42-11-14-51-13-10-41)25-29(2)38(28)56-40(45)37-33-26-31(54-21-19-52-17-15-49-3)6-8-35(33)43(12-5-23-57(46,47)48)36-9-7-32(27-34(36)37)55-22-20-53-18-16-50-4/h6-9,24-27H,5,10-23,41H2,1-4H3,(H-,42,44,46,47,48)/p+1.

What are the key properties of 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid?

3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid has a molecular weight of 816.95 g/mol, XLogP of 3.18, 26 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59017873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).