2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

C31H24ClN7O16S5 — CID 136506832

About 2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 136506832) has the molecular formula C31H24ClN7O16S5 and a molecular weight of 946.35 g/mol. Its IUPAC name is 2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 136506832
• Molecular Formula: C31H24ClN7O16S5
• Molecular Weight: 946.35 g/mol
• Exact Mass: 944.96
• IUPAC Name: 2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: O=S(=O)(O)OCCS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4ccc(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(O)c34)n2)cc1
• InChI: InChI=1S/C31H24ClN7O16S5/c32-29-35-30(33-17-5-7-18(8-6-17)56(41,42)13-12-55-60(52,53)54)37-31(36-29)34-24-15-19(57(43,44)45)14-16-4-10-22(27(40)26(16)24)38-39-23-11-9-20-21(28(23)59(49,50)51)2-1-3-25(20)58(46,47)48/h1-11,14-15,40H,12-13H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,33,34,35,36,37)/b39-38+
• InChIKey: BWTGOCLHHDZRJZ-YMZYAJTMSA-N
• XLogP: 4.77
• TPSA: 368.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.35
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (CID 136506832) is 2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is O=S(=O)(O)OCCS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4ccc(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(O)c34)n2)cc1.

What is the InChIKey of 2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is BWTGOCLHHDZRJZ-YMZYAJTMSA-N. The full InChI is InChI=1S/C31H24ClN7O16S5/c32-29-35-30(33-17-5-7-18(8-6-17)56(41,42)13-12-55-60(52,53)54)37-31(36-29)34-24-15-19(57(43,44)45)14-16-4-10-22(27(40)26(16)24)38-39-23-11-9-20-21(28(23)59(49,50)51)2-1-3-25(20)58(46,47)48/h1-11,14-15,40H,12-13H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,33,34,35,36,37)/b39-38+.

What are the key properties of 2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?

2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 946.35 g/mol, XLogP of 4.77, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 136506832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).