7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)

C49H41N9O15S4 — CID 159706837

About 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)

7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide) (PubChem CID 159706837) has the molecular formula C49H41N9O15S4 and a molecular weight of 1124.18 g/mol. Its IUPAC name is 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)
• PubChem CID: 159706837
• Molecular Formula: C49H41N9O15S4
• Molecular Weight: 1124.18 g/mol
• Exact Mass: 1123.16
• IUPAC Name: 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)
• SMILES: COc1cc(/N=N/c2cc(C)c(/N=N/c3ccc(/N=N/c4cc5c(S(=O)(=O)O)cccc5cc4S(=O)(=O)O)c(C)c3)cc2C)c(CO)cc1/N=N/c1ccc2cc(Nc3ccccc3)ccc2c1O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C49H41N9O9S2.2O3S/c1-28-19-36(15-18-39(28)52-58-45-25-38-31(24-48(45)69(64,65)66)9-8-12-47(38)68(61,62)63)51-54-41-20-30(3)42(21-29(41)2)55-56-43-26-46(67-4)44(23-33(43)27-59)57-53-40-17-13-32-22-35(14-16-37(32)49(40)60)50-34-10-6-5-7-11-34;2*1-4(2)3/h5-26,50,59-60H,27H2,1-4H3,(H,61,62,63)(H,64,65,66);;/b54-51+,56-55+,57-53+,58-52+
• InChIKey: MYHXKQSVVUSILV-AYHBSGHPSA-N
• XLogP: 12.02
• TPSA: 371.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.18
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)?

The IUPAC name of 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide) (CID 159706837) is 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide).

What is the SMILES notation for 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)?

The canonical SMILES for 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide) is COc1cc(/N=N/c2cc(C)c(/N=N/c3ccc(/N=N/c4cc5c(S(=O)(=O)O)cccc5cc4S(=O)(=O)O)c(C)c3)cc2C)c(CO)cc1/N=N/c1ccc2cc(Nc3ccccc3)ccc2c1O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)?

The InChIKey is MYHXKQSVVUSILV-AYHBSGHPSA-N. The full InChI is InChI=1S/C49H41N9O9S2.2O3S/c1-28-19-36(15-18-39(28)52-58-45-25-38-31(24-48(45)69(64,65)66)9-8-12-47(38)68(61,62)63)51-54-41-20-30(3)42(21-29(41)2)55-56-43-26-46(67-4)44(23-33(43)27-59)57-53-40-17-13-32-22-35(14-16-37(32)49(40)60)50-34-10-6-5-7-11-34;2*1-4(2)3/h5-26,50,59-60H,27H2,1-4H3,(H,61,62,63)(H,64,65,66);;/b54-51+,56-55+,57-53+,58-52+;;.

What are the key properties of 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)?

7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide) has a molecular weight of 1124.18 g/mol, XLogP of 12.02, 14 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 159706837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).