3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid

C34H36N3O13S3+ — CID 90723995

About 3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid

3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid (PubChem CID 90723995) has the molecular formula C34H36N3O13S3+ and a molecular weight of 790.87 g/mol. Its IUPAC name is 3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid
• PubChem CID: 90723995
• Molecular Formula: C34H36N3O13S3+
• Molecular Weight: 790.87 g/mol
• Exact Mass: 790.14
• IUPAC Name: 3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid
• SMILES: O=C(CCCc1ccc(S(=O)(=O)N(CCCS(=O)(=O)O)C(=O)c2c3ccccc3[n+](CCCSOOO)c3ccccc23)cc1)On1c(O)ccc1O
• InChI: InChI=1S/C34H35N3O13S3/c38-30-18-19-31(39)37(30)48-32(40)13-5-8-24-14-16-25(17-15-24)53(46,47)36(21-7-23-52(43,44)45)34(41)33-26-9-1-3-11-28(26)35(20-6-22-51-50-49-42)29-12-4-2-10-27(29)33/h1-4,9-12,14-19H,5-8,13,20-23H2,(H3,41,42,43,44,45)/p+1
• InChIKey: ZPYLDELZWDDVRB-UHFFFAOYSA-O
• XLogP: 4.04
• TPSA: 223.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.87
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid?

The IUPAC name of 3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid (CID 90723995) is 3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid?

The canonical SMILES for 3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid is O=C(CCCc1ccc(S(=O)(=O)N(CCCS(=O)(=O)O)C(=O)c2c3ccccc3[n+](CCCSOOO)c3ccccc23)cc1)On1c(O)ccc1O.

What is the InChIKey of 3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid?

The InChIKey is ZPYLDELZWDDVRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H35N3O13S3/c38-30-18-19-31(39)37(30)48-32(40)13-5-8-24-14-16-25(17-15-24)53(46,47)36(21-7-23-52(43,44)45)34(41)33-26-9-1-3-11-28(26)35(20-6-22-51-50-49-42)29-12-4-2-10-27(29)33/h1-4,9-12,14-19H,5-8,13,20-23H2,(H3,41,42,43,44,45)/p+1.

What are the key properties of 3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid?

3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid has a molecular weight of 790.87 g/mol, XLogP of 4.04, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 90723995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).