7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid

C49H41N11O8S2 — CID 137280003

About 7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid

7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid (PubChem CID 137280003) has the molecular formula C49H41N11O8S2 and a molecular weight of 976.07 g/mol. Its IUPAC name is 7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid
• PubChem CID: 137280003
• Molecular Formula: C49H41N11O8S2
• Molecular Weight: 976.07 g/mol
• Exact Mass: 975.26
• IUPAC Name: 7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid
• SMILES: COc1ccc(/N=N/c2ccc3c(O)c(/N=N/c4cc(C)c(/N=N/c5ccc(/N=N/c6ccc(/N=N/c7cc8c(S(=O)(=O)O)cccc8cc7S(=O)(=O)O)c(C)c6)c(C)c5)cc4C)ccc3c2)cc1N
• InChI: InChI=1S/C49H41N11O8S2/c1-27-19-34(11-16-40(27)55-53-33-12-17-41(28(2)20-33)56-60-45-26-38-31(24-48(45)70(65,66)67)7-6-8-47(38)69(62,63)64)54-58-43-21-30(4)44(22-29(43)3)59-57-42-15-9-32-23-35(10-14-37(32)49(42)61)51-52-36-13-18-46(68-5)39(50)25-36/h6-26,61H,50H2,1-5H3,(H,62,63,64)(H,65,66,67)/b52-51+,55-53+,58-54+,59-57+,60-56+
• InChIKey: NMHKLPYMAKFFKV-GDCBEOJBSA-N
• XLogP: 15.09
• TPSA: 287.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.07
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid?

The IUPAC name of 7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid (CID 137280003) is 7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid.

What is the SMILES notation for 7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid?

The canonical SMILES for 7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid is COc1ccc(/N=N/c2ccc3c(O)c(/N=N/c4cc(C)c(/N=N/c5ccc(/N=N/c6ccc(/N=N/c7cc8c(S(=O)(=O)O)cccc8cc7S(=O)(=O)O)c(C)c6)c(C)c5)cc4C)ccc3c2)cc1N.

What is the InChIKey of 7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid?

The InChIKey is NMHKLPYMAKFFKV-GDCBEOJBSA-N. The full InChI is InChI=1S/C49H41N11O8S2/c1-27-19-34(11-16-40(27)55-53-33-12-17-41(28(2)20-33)56-60-45-26-38-31(24-48(45)70(65,66)67)7-6-8-47(38)69(62,63)64)54-58-43-21-30(4)44(22-29(43)3)59-57-42-15-9-32-23-35(10-14-37(32)49(42)61)51-52-36-13-18-46(68-5)39(50)25-36/h6-26,61H,50H2,1-5H3,(H,62,63,64)(H,65,66,67)/b52-51+,55-53+,58-54+,59-57+,60-56+.

What are the key properties of 7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid?

7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid has a molecular weight of 976.07 g/mol, XLogP of 15.09, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid is sourced from PubChem (CID 137280003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).