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

C37H27N7O13S4 — CID 158487849

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

3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]phenyl]methyl]-6-oxo-1H-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 158487849) has the molecular formula C37H27N7O13S4 and a molecular weight of 905.93 g/mol. Its IUPAC name is 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]phenyl]methyl]-6-oxo-1H-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]phenyl]methyl]-6-oxo-1H-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 158487849
• Molecular Formula: C37H27N7O13S4
• Molecular Weight: 905.93 g/mol
• Exact Mass: 905.05
• IUPAC Name: 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]phenyl]methyl]-6-oxo-1H-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: O=c1nc(Cc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)cc2)nc(Cc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)cc2)[nH]1
• InChI: InChI=1S/C37H27N7O13S4/c45-37-39-35(15-21-7-11-23(12-8-21)41-43-25-17-29-27(33(19-25)60(52,53)54)3-1-5-31(29)58(46,47)48)38-36(40-37)16-22-9-13-24(14-10-22)42-44-26-18-30-28(34(20-26)61(55,56)57)4-2-6-32(30)59(49,50)51/h1-14,17-20H,15-16H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,38,39,40,45)/b43-41+,44-42+
• InChIKey: SKDUQOJUNHZYMF-CHQNLTHESA-N
• XLogP: 6.47
• TPSA: 325.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.93
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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]phenyl]methyl]-6-oxo-1H-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]phenyl]methyl]-6-oxo-1H-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 158487849) is 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]phenyl]methyl]-6-oxo-1H-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

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

The canonical SMILES for 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]phenyl]methyl]-6-oxo-1H-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid is O=c1nc(Cc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)cc2)nc(Cc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)cc2)[nH]1.

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

The InChIKey is SKDUQOJUNHZYMF-CHQNLTHESA-N. The full InChI is InChI=1S/C37H27N7O13S4/c45-37-39-35(15-21-7-11-23(12-8-21)41-43-25-17-29-27(33(19-25)60(52,53)54)3-1-5-31(29)58(46,47)48)38-36(40-37)16-22-9-13-24(14-10-22)42-44-26-18-30-28(34(20-26)61(55,56)57)4-2-6-32(30)59(49,50)51/h1-14,17-20H,15-16H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,38,39,40,45)/b43-41+,44-42+.

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

3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]phenyl]methyl]-6-oxo-1H-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 905.93 g/mol, XLogP of 6.47, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]phenyl]methyl]-6-oxo-1H-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 158487849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).