3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid

C25H17Cl2N7O14S4 — CID 170840308

About 3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid

3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid (PubChem CID 170840308) has the molecular formula C25H17Cl2N7O14S4 and a molecular weight of 838.62 g/mol. Its IUPAC name is 3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid.

Molecular Properties

• Compound Name: 3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid
• PubChem CID: 170840308
• Molecular Formula: C25H17Cl2N7O14S4
• Molecular Weight: 838.62 g/mol
• Exact Mass: 836.91
• IUPAC Name: 3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid
• SMILES: O=S(=O)(O)c1cccc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)c4c(S(=O)(=O)O)cc(/N=N/c5cc(S(=O)(=O)O)cc(Cl)c5O)c(O)c34)n2)c1
• InChI: InChI=1S/C25H17Cl2N7O14S4/c26-13-7-12(50(40,41)42)8-15(21(13)35)33-34-16-9-18(52(46,47)48)20-17(51(43,44)45)5-4-14(19(20)22(16)36)29-25-31-23(27)30-24(32-25)28-10-2-1-3-11(6-10)49(37,38)39/h1-9,35-36H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,28,29,30,31,32)/b34-33+
• InChIKey: UVHNWHYRABQOEP-JEIPZWNWSA-N
• XLogP: 4.63
• TPSA: 345.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	8
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 3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid?

The IUPAC name of 3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid (CID 170840308) is 3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid.

What is the SMILES notation for 3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid?

The canonical SMILES for 3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid is O=S(=O)(O)c1cccc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)c4c(S(=O)(=O)O)cc(/N=N/c5cc(S(=O)(=O)O)cc(Cl)c5O)c(O)c34)n2)c1.

What is the InChIKey of 3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid?

The InChIKey is UVHNWHYRABQOEP-JEIPZWNWSA-N. The full InChI is InChI=1S/C25H17Cl2N7O14S4/c26-13-7-12(50(40,41)42)8-15(21(13)35)33-34-16-9-18(52(46,47)48)20-17(51(43,44)45)5-4-14(19(20)22(16)36)29-25-31-23(27)30-24(32-25)28-10-2-1-3-11(6-10)49(37,38)39/h1-9,35-36H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,28,29,30,31,32)/b34-33+.

What are the key properties of 3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid?

3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid has a molecular weight of 838.62 g/mol, XLogP of 4.63, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-1,8-disulfonic acid is sourced from PubChem (CID 170840308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).