7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

C28H27N5O16S5 — CID 165364010

About 7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 165364010) has the molecular formula C28H27N5O16S5 and a molecular weight of 849.88 g/mol. Its IUPAC name is 7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 165364010
• Molecular Formula: C28H27N5O16S5
• Molecular Weight: 849.88 g/mol
• Exact Mass: 849.01
• IUPAC Name: 7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: C=CS(=O)(=O)c1ccc(/N=N/c2c(N)ccc3c(O)c(/N=N/c4cc(C)c(S(=O)(=O)CCOS(=O)(=O)O)cc4OC)c(S(=O)(=O)O)cc23)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C28H27N5O16S5/c1-4-50(35,36)16-5-8-20(24(12-16)52(39,40)41)30-32-26-18-13-25(53(42,43)44)27(28(34)17(18)6-7-19(26)29)33-31-21-11-15(2)23(14-22(21)48-3)51(37,38)10-9-49-54(45,46)47/h4-8,11-14,34H,1,9-10,29H2,2-3H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)/b32-30+,33-31+
• InChIKey: WCMLEDZTDHOJFT-RRPBDJRISA-N
• XLogP: 4.28
• TPSA: 345.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.88
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 165364010) is 7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is C=CS(=O)(=O)c1ccc(/N=N/c2c(N)ccc3c(O)c(/N=N/c4cc(C)c(S(=O)(=O)CCOS(=O)(=O)O)cc4OC)c(S(=O)(=O)O)cc23)c(S(=O)(=O)O)c1.

What is the InChIKey of 7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is WCMLEDZTDHOJFT-RRPBDJRISA-N. The full InChI is InChI=1S/C28H27N5O16S5/c1-4-50(35,36)16-5-8-20(24(12-16)52(39,40)41)30-32-26-18-13-25(53(42,43)44)27(28(34)17(18)6-7-19(26)29)33-31-21-11-15(2)23(14-22(21)48-3)51(37,38)10-9-49-54(45,46)47/h4-8,11-14,34H,1,9-10,29H2,2-3H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)/b32-30+,33-31+.

What are the key properties of 7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 849.88 g/mol, XLogP of 4.28, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 165364010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).