2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate

C23H19ClN6O15S5 — CID 159058863

About 2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate

2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate (PubChem CID 159058863) has the molecular formula C23H19ClN6O15S5 and a molecular weight of 815.22 g/mol. Its IUPAC name is 2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate.

Molecular Properties

• Compound Name: 2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate
• PubChem CID: 159058863
• Molecular Formula: C23H19ClN6O15S5
• Molecular Weight: 815.22 g/mol
• Exact Mass: 813.92
• IUPAC Name: 2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate
• SMILES: O.O=C(O)CSc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccc(C(=O)CS(=O)(=S)OOO)cc4)c(O)c23)n1
• InChI: InChI=1S/C23H17ClN6O14S5.H2O/c24-21-26-22(28-23(27-21)46-8-17(32)33)25-14-7-13(49(38,39)40)5-11-6-16(47-43-41-35)19(20(34)18(11)14)30-29-12-3-1-10(2-4-12)15(31)9-48(37,45)44-42-36;/h1-7,34-36H,8-9H2,(H,32,33)(H,38,39,40)(H,25,26,27,28);1H2/b30-29+
• InChIKey: MZNHPUBGPOKJLI-BXGDTPBJSA-N
• XLogP: 3.84
• TPSA: 330.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.22
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate?

The IUPAC name of 2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate (CID 159058863) is 2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate.

What is the SMILES notation for 2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate?

The canonical SMILES for 2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate is O.O=C(O)CSc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccc(C(=O)CS(=O)(=S)OOO)cc4)c(O)c23)n1.

What is the InChIKey of 2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate?

The InChIKey is MZNHPUBGPOKJLI-BXGDTPBJSA-N. The full InChI is InChI=1S/C23H17ClN6O14S5.H2O/c24-21-26-22(28-23(27-21)46-8-17(32)33)25-14-7-13(49(38,39)40)5-11-6-16(47-43-41-35)19(20(34)18(11)14)30-29-12-3-1-10(2-4-12)15(31)9-48(37,45)44-42-36;/h1-7,34-36H,8-9H2,(H,32,33)(H,38,39,40)(H,25,26,27,28);1H2/b30-29+;.

What are the key properties of 2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate?

2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate has a molecular weight of 815.22 g/mol, XLogP of 3.84, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate is sourced from PubChem (CID 159058863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).