7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid

C47H39N7O9S2 — CID 140963085

About 7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid

7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 140963085) has the molecular formula C47H39N7O9S2 and a molecular weight of 910.00 g/mol. Its IUPAC name is 7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 140963085
• Molecular Formula: C47H39N7O9S2
• Molecular Weight: 910.00 g/mol
• Exact Mass: 909.23
• IUPAC Name: 7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: COc1cc(/N=N/c2ccc3cccc(S(=O)(=O)O)c3c2)c2ccccc2c1/N=N/c1cc(OCCCS(=O)(=O)O)c(/N=N/c2ccc3cc(Nc4ccccc4)ccc3c2O)cc1C
• InChI: InChI=1S/C47H39N7O9S2/c1-29-24-42(53-50-39-21-17-31-25-33(19-20-35(31)47(39)55)48-32-11-4-3-5-12-32)43(63-22-9-23-64(56,57)58)27-40(29)51-54-46-37-14-7-6-13-36(37)41(28-44(46)62-2)52-49-34-18-16-30-10-8-15-45(38(30)26-34)65(59,60)61/h3-8,10-21,24-28,48,55H,9,22-23H2,1-2H3,(H,56,57,58)(H,59,60,61)/b52-49+,53-50+,54-51+
• InChIKey: QFTJRSXEVVFWFC-WSUSHDEBSA-N
• XLogP: 13.06
• TPSA: 233.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.00
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid (CID 140963085) is 7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid is COc1cc(/N=N/c2ccc3cccc(S(=O)(=O)O)c3c2)c2ccccc2c1/N=N/c1cc(OCCCS(=O)(=O)O)c(/N=N/c2ccc3cc(Nc4ccccc4)ccc3c2O)cc1C.

What is the InChIKey of 7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is QFTJRSXEVVFWFC-WSUSHDEBSA-N. The full InChI is InChI=1S/C47H39N7O9S2/c1-29-24-42(53-50-39-21-17-31-25-33(19-20-35(31)47(39)55)48-32-11-4-3-5-12-32)43(63-22-9-23-64(56,57)58)27-40(29)51-54-46-37-14-7-6-13-36(37)41(28-44(46)62-2)52-49-34-18-16-30-10-8-15-45(38(30)26-34)65(59,60)61/h3-8,10-21,24-28,48,55H,9,22-23H2,1-2H3,(H,56,57,58)(H,59,60,61)/b52-49+,53-50+,54-51+.

What are the key properties of 7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid?

7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 910.00 g/mol, XLogP of 13.06, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 140963085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).