3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

C43H55N3O14S — CID 164823693

About 3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 164823693) has the molecular formula C43H55N3O14S and a molecular weight of 869.99 g/mol. Its IUPAC name is 3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• PubChem CID: 164823693
• Molecular Formula: C43H55N3O14S
• Molecular Weight: 869.99 g/mol
• Exact Mass: 869.34
• IUPAC Name: 3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• SMILES: Cc1cc(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCCC(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12
• InChI: InChI=1S/C43H55N3O14S/c1-31-29-33(42(50)45-16-19-56-21-23-58-25-27-59-26-24-57-22-20-55-18-15-44-38(47)13-7-14-39(48)49)30-32(2)41(31)60-43(51)40-34-9-3-5-11-36(34)46(17-8-28-61(52,53)54)37-12-6-4-10-35(37)40/h3-6,9-12,29-30H,7-8,13-28H2,1-2H3,(H3-,44,45,47,48,49,50,52,53,54)
• InChIKey: CBAJZGIAKIKCJP-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 229.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.99
LogP ≤ 5	3.24
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-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The IUPAC name of 3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (CID 164823693) is 3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The canonical SMILES for 3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is Cc1cc(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCCC(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12.

What is the InChIKey of 3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The InChIKey is CBAJZGIAKIKCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N3O14S/c1-31-29-33(42(50)45-16-19-56-21-23-58-25-27-59-26-24-57-22-20-55-18-15-44-38(47)13-7-14-39(48)49)30-32(2)41(31)60-43(51)40-34-9-3-5-11-36(34)46(17-8-28-61(52,53)54)37-12-6-4-10-35(37)40/h3-6,9-12,29-30H,7-8,13-28H2,1-2H3,(H3-,44,45,47,48,49,50,52,53,54).

What are the key properties of 3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 869.99 g/mol, XLogP of 3.24, 29 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-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 164823693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).