8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid

C49H37N7O8S2 — CID 140963118

About 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid

8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 140963118) has the molecular formula C49H37N7O8S2 and a molecular weight of 916.01 g/mol. Its IUPAC name is 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 140963118
• Molecular Formula: C49H37N7O8S2
• Molecular Weight: 916.01 g/mol
• Exact Mass: 915.21
• IUPAC Name: 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: O=S(=O)(O)CCCOc1cccc2ccc(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5ccc6cc(Nc7ccccc7)ccc6c5O)c5ccccc45)c4cc(S(=O)(=O)O)ccc34)cc12
• InChI: InChI=1S/C49H37N7O8S2/c57-49-37-19-17-34(50-33-9-2-1-3-10-33)28-32(37)15-21-47(49)56-54-44-23-22-43(38-11-4-5-12-39(38)44)53-55-46-25-24-45(40-20-18-36(30-42(40)46)66(61,62)63)52-51-35-16-14-31-8-6-13-48(41(31)29-35)64-26-7-27-65(58,59)60/h1-6,8-25,28-30,50,57H,7,26-27H2,(H,58,59,60)(H,61,62,63)/b52-51+,55-53+,56-54+
• InChIKey: MEAXEWXWKCZASJ-FKQBXBTDSA-N
• XLogP: 13.90
• TPSA: 224.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.01
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid (CID 140963118) is 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid is O=S(=O)(O)CCCOc1cccc2ccc(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5ccc6cc(Nc7ccccc7)ccc6c5O)c5ccccc45)c4cc(S(=O)(=O)O)ccc34)cc12.

What is the InChIKey of 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is MEAXEWXWKCZASJ-FKQBXBTDSA-N. The full InChI is InChI=1S/C49H37N7O8S2/c57-49-37-19-17-34(50-33-9-2-1-3-10-33)28-32(37)15-21-47(49)56-54-44-23-22-43(38-11-4-5-12-39(38)44)53-55-46-25-24-45(40-20-18-36(30-42(40)46)66(61,62)63)52-51-35-16-14-31-8-6-13-48(41(31)29-35)64-26-7-27-65(58,59)60/h1-6,8-25,28-30,50,57H,7,26-27H2,(H,58,59,60)(H,61,62,63)/b52-51+,55-53+,56-54+.

What are the key properties of 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid?

8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 916.01 g/mol, XLogP of 13.90, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 140963118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).