3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate

C34H39N3O9S2 — CID 122589460

About 3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate

3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 122589460) has the molecular formula C34H39N3O9S2 and a molecular weight of 697.83 g/mol. Its IUPAC name is 3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
• PubChem CID: 122589460
• Molecular Formula: C34H39N3O9S2
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.21
• IUPAC Name: 3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
• SMILES: Cc1ccc(S(=O)(=O)N(CCCC(=O)NCCCCCC(=O)O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)[O-])c3ccccc23)cc1
• InChI: InChI=1S/C34H39N3O9S2/c1-25-17-19-26(20-18-25)48(45,46)37(23-9-15-31(38)35-21-8-2-3-16-32(39)40)34(41)33-27-11-4-6-13-29(27)36(22-10-24-47(42,43)44)30-14-7-5-12-28(30)33/h4-7,11-14,17-20H,2-3,8-10,15-16,21-24H2,1H3,(H2-,35,38,39,40,42,43,44)
• InChIKey: MTTAGQHIEBZCRQ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 181.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate?

The IUPAC name of 3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate (CID 122589460) is 3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate?

The canonical SMILES for 3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate is Cc1ccc(S(=O)(=O)N(CCCC(=O)NCCCCCC(=O)O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)[O-])c3ccccc23)cc1.

What is the InChIKey of 3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate?

The InChIKey is MTTAGQHIEBZCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O9S2/c1-25-17-19-26(20-18-25)48(45,46)37(23-9-15-31(38)35-21-8-2-3-16-32(39)40)34(41)33-27-11-4-6-13-29(27)36(22-10-24-47(42,43)44)30-14-7-5-12-28(30)33/h4-7,11-14,17-20H,2-3,8-10,15-16,21-24H2,1H3,(H2-,35,38,39,40,42,43,44).

What are the key properties of 3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate?

3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 697.83 g/mol, XLogP of 3.90, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 122589460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).