4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid

C52H76NO21S+ — CID 102045431

About 4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid

4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid (PubChem CID 102045431) has the molecular formula C52H76NO21S+ and a molecular weight of 1083.23 g/mol. Its IUPAC name is 4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
• PubChem CID: 102045431
• Molecular Formula: C52H76NO21S+
• Molecular Weight: 1083.23 g/mol
• Exact Mass: 1082.46
• IUPAC Name: 4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
• SMILES: COCCOCCOCCOCCOCCOCCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)O)cc1C)c1cc(OCCOCCOCCOCCOCCOCCOC)ccc1[n+]2CCCS(=O)(=O)O
• InChI: InChI=1S/C52H75NO21S/c1-40-36-42(51(54)55)37-41(2)50(40)74-52(56)49-45-38-43(72-33-31-70-29-27-68-25-23-66-21-19-64-17-15-62-13-11-60-3)6-8-47(45)53(10-5-35-75(57,58)59)48-9-7-44(39-46(48)49)73-34-32-71-30-28-69-26-24-67-22-20-65-18-16-63-14-12-61-4/h6-9,36-39H,5,10-35H2,1-4H3,(H-,54,55,57,58,59)/p+1
• InChIKey: KFVAFTYDSBQDBZ-UHFFFAOYSA-O
• XLogP: 4.31
• TPSA: 251.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 45
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.23
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
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 4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid?

The IUPAC name of 4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid (CID 102045431) is 4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid.

What is the SMILES notation for 4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid?

The canonical SMILES for 4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid is COCCOCCOCCOCCOCCOCCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)O)cc1C)c1cc(OCCOCCOCCOCCOCCOCCOC)ccc1[n+]2CCCS(=O)(=O)O.

What is the InChIKey of 4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid?

The InChIKey is KFVAFTYDSBQDBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H75NO21S/c1-40-36-42(51(54)55)37-41(2)50(40)74-52(56)49-45-38-43(72-33-31-70-29-27-68-25-23-66-21-19-64-17-15-62-13-11-60-3)6-8-47(45)53(10-5-35-75(57,58)59)48-9-7-44(39-46(48)49)73-34-32-71-30-28-69-26-24-67-22-20-65-18-16-63-14-12-61-4/h6-9,36-39H,5,10-35H2,1-4H3,(H-,54,55,57,58,59)/p+1.

What are the key properties of 4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid?

4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid has a molecular weight of 1083.23 g/mol, XLogP of 4.31, 45 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid is sourced from PubChem (CID 102045431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).