4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

C26H18N4O12S3 — CID 136785108

About 4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136785108) has the molecular formula C26H18N4O12S3 and a molecular weight of 674.65 g/mol. Its IUPAC name is 4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 136785108
• Molecular Formula: C26H18N4O12S3
• Molecular Weight: 674.65 g/mol
• Exact Mass: 674.01
• IUPAC Name: 4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: O=S(=O)(O)c1cc(O)c2c(/N=N/c3cc(/N=N/c4ccc(S(=O)(=O)O)c5ccccc45)c(O)cc3O)cc(S(=O)(=O)O)cc2c1
• InChI: InChI=1S/C26H18N4O12S3/c31-22-12-23(32)20(11-19(22)28-27-18-5-6-25(45(40,41)42)17-4-2-1-3-16(17)18)29-30-21-9-14(43(34,35)36)7-13-8-15(44(37,38)39)10-24(33)26(13)21/h1-12,31-33H,(H,34,35,36)(H,37,38,39)(H,40,41,42)/b28-27+,30-29+
• InChIKey: NZLRODDPOMXVOY-XOXGWFOHSA-N
• XLogP: 5.68
• TPSA: 273.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	674.65
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 136785108) is 4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc(O)c2c(/N=N/c3cc(/N=N/c4ccc(S(=O)(=O)O)c5ccccc45)c(O)cc3O)cc(S(=O)(=O)O)cc2c1.

What is the InChIKey of 4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is NZLRODDPOMXVOY-XOXGWFOHSA-N. The full InChI is InChI=1S/C26H18N4O12S3/c31-22-12-23(32)20(11-19(22)28-27-18-5-6-25(45(40,41)42)17-4-2-1-3-16(17)18)29-30-21-9-14(43(34,35)36)7-13-8-15(44(37,38)39)10-24(33)26(13)21/h1-12,31-33H,(H,34,35,36)(H,37,38,39)(H,40,41,42)/b28-27+,30-29+.

What are the key properties of 4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 674.65 g/mol, XLogP of 5.68, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136785108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).