1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid

C42H32N6O10S2 — CID 136825525

About 1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid

1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid (PubChem CID 136825525) has the molecular formula C42H32N6O10S2 and a molecular weight of 844.88 g/mol. Its IUPAC name is 1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid.

Molecular Properties

• Compound Name: 1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid
• PubChem CID: 136825525
• Molecular Formula: C42H32N6O10S2
• Molecular Weight: 844.88 g/mol
• Exact Mass: 844.16
• IUPAC Name: 1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid
• SMILES: Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=C(\O)c4cccc(/C(O)=N/c5ccc6cc(S(=O)(=O)O)c(/N=N/c7ccc(C)cc7)c(O)c6c5)c4)cc3c2O)cc1
• InChI: InChI=1S/C42H32N6O10S2/c1-23-6-12-29(13-7-23)45-47-37-35(59(53,54)55)19-25-10-16-31(21-33(25)39(37)49)43-41(51)27-4-3-5-28(18-27)42(52)44-32-17-11-26-20-36(60(56,57)58)38(40(50)34(26)22-32)48-46-30-14-8-24(2)9-15-30/h3-22,49-50H,1-2H3,(H,43,51)(H,44,52)(H,53,54,55)(H,56,57,58)/b47-45+,48-46+
• InChIKey: ODMKTYATPLQXOS-MLGMXDONSA-N
• XLogP: 10.62
• TPSA: 263.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	844.88
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid?

The IUPAC name of 1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid (CID 136825525) is 1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid.

What is the SMILES notation for 1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid?

The canonical SMILES for 1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid is Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=C(\O)c4cccc(/C(O)=N/c5ccc6cc(S(=O)(=O)O)c(/N=N/c7ccc(C)cc7)c(O)c6c5)c4)cc3c2O)cc1.

What is the InChIKey of 1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid?

The InChIKey is ODMKTYATPLQXOS-MLGMXDONSA-N. The full InChI is InChI=1S/C42H32N6O10S2/c1-23-6-12-29(13-7-23)45-47-37-35(59(53,54)55)19-25-10-16-31(21-33(25)39(37)49)43-41(51)27-4-3-5-28(18-27)42(52)44-32-17-11-26-20-36(60(56,57)58)38(40(50)34(26)22-32)48-46-30-14-8-24(2)9-15-30/h3-22,49-50H,1-2H3,(H,43,51)(H,44,52)(H,53,54,55)(H,56,57,58)/b47-45+,48-46+.

What are the key properties of 1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid?

1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid has a molecular weight of 844.88 g/mol, XLogP of 10.62, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid is sourced from PubChem (CID 136825525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).