7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide)

C39H26N10O26S8 — CID 159215750

About 7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide)

7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide) (PubChem CID 159215750) has the molecular formula C39H26N10O26S8 and a molecular weight of 1307.22 g/mol. Its IUPAC name is 7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide)
• PubChem CID: 159215750
• Molecular Formula: C39H26N10O26S8
• Molecular Weight: 1307.22 g/mol
• Exact Mass: 1305.88
• IUPAC Name: 7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide)
• SMILES: CC(=O)Nc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4cnn(-c5cc(S(=O)(=O)O)c6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)c4O)ccc3c2O)c(S(=O)(=O)O)cc1/N=N/c1nc2ccccc2s1.O=C=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C38H26N10O18S6.CO2.2O3S/c1-17(49)40-27-14-29(34(71(61,62)63)15-28(27)44-47-38-41-24-4-2-3-5-31(24)67-38)45-42-25-8-7-21-20(35(25)50)6-9-26(36(21)72(64,65)66)43-46-30-16-39-48(37(30)51)18-10-22-23(32(11-18)69(55,56)57)12-19(68(52,53)54)13-33(22)70(58,59)60;2-1-3;2*1-4(2)3/h2-16,50-51H,1H3,(H,40,49)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;/b45-42+,46-43+,47-44+
• InChIKey: KRASFHXJHBTEGJ-JSBXASPQSA-N
• XLogP: 5.05
• TPSA: 582.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1307.22
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

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-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide)?

The IUPAC name of 7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide) (CID 159215750) is 7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide).

What is the SMILES notation for 7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide)?

The canonical SMILES for 7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide) is CC(=O)Nc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4cnn(-c5cc(S(=O)(=O)O)c6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)c4O)ccc3c2O)c(S(=O)(=O)O)cc1/N=N/c1nc2ccccc2s1.O=C=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide)?

The InChIKey is KRASFHXJHBTEGJ-JSBXASPQSA-N. The full InChI is InChI=1S/C38H26N10O18S6.CO2.2O3S/c1-17(49)40-27-14-29(34(71(61,62)63)15-28(27)44-47-38-41-24-4-2-3-5-31(24)67-38)45-42-25-8-7-21-20(35(25)50)6-9-26(36(21)72(64,65)66)43-46-30-16-39-48(37(30)51)18-10-22-23(32(11-18)69(55,56)57)12-19(68(52,53)54)13-33(22)70(58,59)60;2-1-3;2*1-4(2)3/h2-16,50-51H,1H3,(H,40,49)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;/b45-42+,46-43+,47-44+;;;.

What are the key properties of 7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide)?

7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide) has a molecular weight of 1307.22 g/mol, XLogP of 5.05, 13 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide) is sourced from PubChem (CID 159215750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).