3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate

C51H65N7O16S — CID 59017891

About 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate

3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 59017891) has the molecular formula C51H65N7O16S and a molecular weight of 1064.18 g/mol. Its IUPAC name is 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate
• PubChem CID: 59017891
• Molecular Formula: C51H65N7O16S
• Molecular Weight: 1064.18 g/mol
• Exact Mass: 1063.42
• IUPAC Name: 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate
• SMILES: COCCOCCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)NCCOCCNC(=O)CCCc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)cc1C)c1cc(OCCOCCOC)ccc1[n+]2CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C51H65N7O16S/c1-33-29-35(48(60)53-16-19-69-18-15-52-43(59)10-7-9-42-54-45-47(55-42)56(3)51(63)57(4)49(45)61)30-34(2)46(33)74-50(62)44-38-31-36(72-26-24-70-22-20-67-5)11-13-40(38)58(17-8-28-75(64,65)66)41-14-12-37(32-39(41)44)73-27-25-71-23-21-68-6/h11-14,29-32H,7-10,15-28H2,1-6H3,(H3-,52,53,54,55,59,60,61,64,65,66)
• InChIKey: MPOSUHNWFBKMRN-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 282.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.18
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate?

The IUPAC name of 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate (CID 59017891) is 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate?

The canonical SMILES for 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate is COCCOCCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)NCCOCCNC(=O)CCCc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)cc1C)c1cc(OCCOCCOC)ccc1[n+]2CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate?

The InChIKey is MPOSUHNWFBKMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H65N7O16S/c1-33-29-35(48(60)53-16-19-69-18-15-52-43(59)10-7-9-42-54-45-47(55-42)56(3)51(63)57(4)49(45)61)30-34(2)46(33)74-50(62)44-38-31-36(72-26-24-70-22-20-67-5)11-13-40(38)58(17-8-28-75(64,65)66)41-14-12-37(32-39(41)44)73-27-25-71-23-21-68-6/h11-14,29-32H,7-10,15-28H2,1-6H3,(H3-,52,53,54,55,59,60,61,64,65,66).

What are the key properties of 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate?

3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 1064.18 g/mol, XLogP of 2.29, 31 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 59017891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).