8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid

C26H24N4O17S5 — CID 136600445

About 8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid

8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (PubChem CID 136600445) has the molecular formula C26H24N4O17S5 and a molecular weight of 824.82 g/mol. Its IUPAC name is 8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

• Compound Name: 8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
• PubChem CID: 136600445
• Molecular Formula: C26H24N4O17S5
• Molecular Weight: 824.82 g/mol
• Exact Mass: 823.97
• IUPAC Name: 8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
• SMILES: COc1cc(/N=N/c2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1O
• InChI: InChI=1S/C26H24N4O17S5/c1-14-8-20(21(46-2)13-19(14)28-27-16-4-3-5-17(11-16)48(32,33)7-6-47-52(43,44)45)29-30-25-23(51(40,41)42)10-15-9-18(49(34,35)36)12-22(50(37,38)39)24(15)26(25)31/h3-5,8-13,31H,6-7H2,1-2H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)/b28-27+,30-29+
• InChIKey: YZYLNQYASCMYCR-XOXGWFOHSA-N
• XLogP: 4.03
• TPSA: 339.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.82
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The IUPAC name of 8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (CID 136600445) is 8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.

What is the SMILES notation for 8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The canonical SMILES for 8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is COc1cc(/N=N/c2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1O.

What is the InChIKey of 8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The InChIKey is YZYLNQYASCMYCR-XOXGWFOHSA-N. The full InChI is InChI=1S/C26H24N4O17S5/c1-14-8-20(21(46-2)13-19(14)28-27-16-4-3-5-17(11-16)48(32,33)7-6-47-52(43,44)45)29-30-25-23(51(40,41)42)10-15-9-18(49(34,35)36)12-22(50(37,38)39)24(15)26(25)31/h3-5,8-13,31H,6-7H2,1-2H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)/b28-27+,30-29+.

What are the key properties of 8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 824.82 g/mol, XLogP of 4.03, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 136600445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).