3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid

C35H25N9O15S4 — CID 136609258

About 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 136609258) has the molecular formula C35H25N9O15S4 and a molecular weight of 939.90 g/mol. Its IUPAC name is 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 136609258
• Molecular Formula: C35H25N9O15S4
• Molecular Weight: 939.90 g/mol
• Exact Mass: 939.04
• IUPAC Name: 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: O=c1nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(O)c2)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(O)c2)[nH]1
• InChI: InChI=1S/C35H25N9O15S4/c45-27-13-17(7-9-25(27)43-41-19-11-23-21(31(15-19)62(54,55)56)3-1-5-29(23)60(48,49)50)36-33-38-34(40-35(47)39-33)37-18-8-10-26(28(46)14-18)44-42-20-12-24-22(32(16-20)63(57,58)59)4-2-6-30(24)61(51,52)53/h1-16,45-46H,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H3,36,37,38,39,40,47)/b43-41+,44-42+
• InChIKey: KSIBXONWHLTDSA-CHQNLTHESA-N
• XLogP: 6.19
• TPSA: 390.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	939.90
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 136609258) is 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid is O=c1nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(O)c2)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(O)c2)[nH]1.

What is the InChIKey of 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is KSIBXONWHLTDSA-CHQNLTHESA-N. The full InChI is InChI=1S/C35H25N9O15S4/c45-27-13-17(7-9-25(27)43-41-19-11-23-21(31(15-19)62(54,55)56)3-1-5-29(23)60(48,49)50)36-33-38-34(40-35(47)39-33)37-18-8-10-26(28(46)14-18)44-42-20-12-24-22(32(16-20)63(57,58)59)4-2-6-30(24)61(51,52)53/h1-16,45-46H,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H3,36,37,38,39,40,47)/b43-41+,44-42+.

What are the key properties of 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 939.90 g/mol, XLogP of 6.19, 12 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 136609258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).