6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid

C33H25N7O11S3 — CID 136646692

About 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid

6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136646692) has the molecular formula C33H25N7O11S3 and a molecular weight of 791.80 g/mol. Its IUPAC name is 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 136646692
• Molecular Formula: C33H25N7O11S3
• Molecular Weight: 791.80 g/mol
• Exact Mass: 791.08
• IUPAC Name: 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1/N=N/c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N)cc3c2O)c2ccccc12
• InChI: InChI=1S/C33H25N7O11S3/c1-51-29-16-20(36-35-19-5-4-6-21(15-19)52(42,43)44)9-10-28(29)39-37-26-11-12-27(23-8-3-2-7-22(23)26)38-40-32-31(54(48,49)50)14-18-13-30(53(45,46)47)25(34)17-24(18)33(32)41/h2-17,41H,34H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b36-35+,39-37+,40-38+
• InChIKey: WWUAFTCSTWRKIL-XHWYAENGSA-N
• XLogP: 8.28
• TPSA: 292.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.80
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid (CID 136646692) is 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid is COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1/N=N/c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N)cc3c2O)c2ccccc12.

What is the InChIKey of 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is WWUAFTCSTWRKIL-XHWYAENGSA-N. The full InChI is InChI=1S/C33H25N7O11S3/c1-51-29-16-20(36-35-19-5-4-6-21(15-19)52(42,43)44)9-10-28(29)39-37-26-11-12-27(23-8-3-2-7-22(23)26)38-40-32-31(54(48,49)50)14-18-13-30(53(45,46)47)25(34)17-24(18)33(32)41/h2-17,41H,34H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b36-35+,39-37+,40-38+.

What are the key properties of 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid?

6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 791.80 g/mol, XLogP of 8.28, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136646692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).