5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C33H27ClN8O16S5 — CID 177420336

About 5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 177420336) has the molecular formula C33H27ClN8O16S5 and a molecular weight of 987.41 g/mol. Its IUPAC name is 5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 177420336
• Molecular Formula: C33H27ClN8O16S5
• Molecular Weight: 987.41 g/mol
• Exact Mass: 985.98
• IUPAC Name: 5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: O=S(=O)(O)OCCS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(Cl)cc3)nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5S(=O)(=O)O)c(O)c34)n2)c1
• InChI: InChI=1S/C33H27ClN8O16S5/c34-19-8-10-20(11-9-19)35-31-38-32(36-21-4-3-5-22(16-21)59(44,45)13-12-58-63(55,56)57)40-33(39-31)37-25-17-23(60(46,47)48)14-18-15-27(62(52,53)54)29(30(43)28(18)25)42-41-24-6-1-2-7-26(24)61(49,50)51/h1-11,14-17,43H,12-13H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H3,35,36,37,38,39,40)/b42-41+
• InChIKey: LUAPRJNCNKOITC-WQVHNPAPSA-N
• XLogP: 5.36
• TPSA: 380.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	987.41
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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 5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 177420336) is 5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is O=S(=O)(O)OCCS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(Cl)cc3)nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5S(=O)(=O)O)c(O)c34)n2)c1.

What is the InChIKey of 5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is LUAPRJNCNKOITC-WQVHNPAPSA-N. The full InChI is InChI=1S/C33H27ClN8O16S5/c34-19-8-10-20(11-9-19)35-31-38-32(36-21-4-3-5-22(16-21)59(44,45)13-12-58-63(55,56)57)40-33(39-31)37-25-17-23(60(46,47)48)14-18-15-27(62(52,53)54)29(30(43)28(18)25)42-41-24-6-1-2-7-26(24)61(49,50)51/h1-11,14-17,43H,12-13H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H3,35,36,37,38,39,40)/b42-41+.

What are the key properties of 5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 987.41 g/mol, XLogP of 5.36, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 177420336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).