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

C30H25N7O11S3 — CID 136646691

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

6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136646691) has the molecular formula C30H25N7O11S3 and a molecular weight of 755.77 g/mol. Its IUPAC name is 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 136646691
• Molecular Formula: C30H25N7O11S3
• Molecular Weight: 755.77 g/mol
• Exact Mass: 755.08
• IUPAC Name: 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N)cc3c2O)cc1C
• InChI: InChI=1S/C30H25N7O11S3/c1-16-11-19(34-37-29-28(51(45,46)47)13-17-12-27(50(42,43)44)23(31)15-22(17)30(29)38)5-9-24(16)35-36-25-10-6-20(14-26(25)48-2)33-32-18-3-7-21(8-4-18)49(39,40)41/h3-15,38H,31H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)/b33-32+,36-35+,37-34+
• InChIKey: NGSVANFPTDFEBC-JKPDAUHISA-N
• XLogP: 7.43
• TPSA: 292.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.77
LogP ≤ 5	7.43
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-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 136646691) is 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid is COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N)cc3c2O)cc1C.

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

The InChIKey is NGSVANFPTDFEBC-JKPDAUHISA-N. The full InChI is InChI=1S/C30H25N7O11S3/c1-16-11-19(34-37-29-28(51(45,46)47)13-17-12-27(50(42,43)44)23(31)15-22(17)30(29)38)5-9-24(16)35-36-25-10-6-20(14-26(25)48-2)33-32-18-3-7-21(8-4-18)49(39,40)41/h3-15,38H,31H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)/b33-32+,36-35+,37-34+.

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

6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 755.77 g/mol, XLogP of 7.43, 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-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136646691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).