4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate

C27H25NO8S — CID 87470531

About 4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate

4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate (PubChem CID 87470531) has the molecular formula C27H25NO8S and a molecular weight of 523.56 g/mol. Its IUPAC name is 4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate.

Molecular Properties

• Compound Name: 4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate
• PubChem CID: 87470531
• Molecular Formula: C27H25NO8S
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.13
• IUPAC Name: 4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate
• SMILES: COc1ccc2c(c1-c1c(C)cc(C(=O)[O-])cc1C)c(C(=O)O)c1ccccc1[n+]2CCCS(=O)(=O)O
• InChI: InChI=1S/C27H25NO8S/c1-15-13-17(26(29)30)14-16(2)22(15)25-21(36-3)10-9-20-24(25)23(27(31)32)18-7-4-5-8-19(18)28(20)11-6-12-37(33,34)35/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H2-,29,30,31,32,33,34,35)
• InChIKey: YHDLSWHRFKXYFU-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 144.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate?

The IUPAC name of 4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate (CID 87470531) is 4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate.

What is the SMILES notation for 4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate?

The canonical SMILES for 4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate is COc1ccc2c(c1-c1c(C)cc(C(=O)[O-])cc1C)c(C(=O)O)c1ccccc1[n+]2CCCS(=O)(=O)O.

What is the InChIKey of 4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate?

The InChIKey is YHDLSWHRFKXYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO8S/c1-15-13-17(26(29)30)14-16(2)22(15)25-21(36-3)10-9-20-24(25)23(27(31)32)18-7-4-5-8-19(18)28(20)11-6-12-37(33,34)35/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H2-,29,30,31,32,33,34,35).

What are the key properties of 4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate?

4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate has a molecular weight of 523.56 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate is sourced from PubChem (CID 87470531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).