2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid

C24H21N7O11S2 — CID 142080266

About 2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid

2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid (PubChem CID 142080266) has the molecular formula C24H21N7O11S2 and a molecular weight of 647.60 g/mol. Its IUPAC name is 2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid
• PubChem CID: 142080266
• Molecular Formula: C24H21N7O11S2
• Molecular Weight: 647.60 g/mol
• Exact Mass: 647.07
• IUPAC Name: 2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid
• SMILES: O=C(O)c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)ccc(Nc3nc(N4CCOCC4)nc(=O)[nH]3)c2c1O
• InChI: InChI=1S/C24H21N7O11S2/c32-20-18-13(11-17(44(39,40)41)19(20)30-29-14-4-2-1-3-12(14)21(33)34)16(43(36,37)38)6-5-15(18)25-22-26-23(28-24(35)27-22)31-7-9-42-10-8-31/h1-6,11,32H,7-10H2,(H,33,34)(H,36,37,38)(H,39,40,41)(H2,25,26,27,28,35)/b30-29+
• InChIKey: JWSQLFQZCWMUBH-QVIHXGFCSA-N
• XLogP: 2.21
• TPSA: 274.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.60
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid?

The IUPAC name of 2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid (CID 142080266) is 2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid.

What is the SMILES notation for 2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid?

The canonical SMILES for 2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid is O=C(O)c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)ccc(Nc3nc(N4CCOCC4)nc(=O)[nH]3)c2c1O.

What is the InChIKey of 2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid?

The InChIKey is JWSQLFQZCWMUBH-QVIHXGFCSA-N. The full InChI is InChI=1S/C24H21N7O11S2/c32-20-18-13(11-17(44(39,40)41)19(20)30-29-14-4-2-1-3-12(14)21(33)34)16(43(36,37)38)6-5-15(18)25-22-26-23(28-24(35)27-22)31-7-9-42-10-8-31/h1-6,11,32H,7-10H2,(H,33,34)(H,36,37,38)(H,39,40,41)(H2,25,26,27,28,35)/b30-29+.

What are the key properties of 2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid?

2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid has a molecular weight of 647.60 g/mol, XLogP of 2.21, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-hydroxy-8-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-3,5-disulfonaphthalen-2-yl]diazenyl]benzoic acid is sourced from PubChem (CID 142080266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).