carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide)

C39H35N9O24S7 — CID 162242464

About carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide)

carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide) (PubChem CID 162242464) has the molecular formula C39H35N9O24S7 and a molecular weight of 1238.22 g/mol. Its IUPAC name is carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide).

Molecular Properties

• Compound Name: carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide)
• PubChem CID: 162242464
• Molecular Formula: C39H35N9O24S7
• Molecular Weight: 1238.22 g/mol
• Exact Mass: 1236.98
• IUPAC Name: carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide)
• SMILES: C.Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4cnn(-c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccc(CO)cc2s1.O=C=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C37H31N9O16S5.CO2.CH4.2O3S/c1-19-11-30(32(62-9-2-10-64(50,51)52)16-29(19)42-45-37-39-26-6-3-20(18-47)12-33(26)63-37)43-40-27-7-5-25-24(34(27)48)4-8-28(35(25)67(59,60)61)41-44-31-17-38-46(36(31)49)21-13-22(65(53,54)55)15-23(14-21)66(56,57)58;2-1-3;;2*1-4(2)3/h3-8,11-17,47-49H,2,9-10,18H2,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;1H4;;/b43-40+,44-41+,45-42+
• InChIKey: ZWWQACPWFDVENX-MUGBHGODSA-N
• XLogP: 5.53
• TPSA: 528.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1238.22
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

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 carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide)?

The IUPAC name of carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide) (CID 162242464) is carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide).

What is the SMILES notation for carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide)?

The canonical SMILES for carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide) is C.Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4cnn(-c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccc(CO)cc2s1.O=C=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide)?

The InChIKey is ZWWQACPWFDVENX-MUGBHGODSA-N. The full InChI is InChI=1S/C37H31N9O16S5.CO2.CH4.2O3S/c1-19-11-30(32(62-9-2-10-64(50,51)52)16-29(19)42-45-37-39-26-6-3-20(18-47)12-33(26)63-37)43-40-27-7-5-25-24(34(27)48)4-8-28(35(25)67(59,60)61)41-44-31-17-38-46(36(31)49)21-13-22(65(53,54)55)15-23(14-21)66(56,57)58;2-1-3;;2*1-4(2)3/h3-8,11-17,47-49H,2,9-10,18H2,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;1H4;;/b43-40+,44-41+,45-42+;;;;.

What are the key properties of carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide)?

carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide) has a molecular weight of 1238.22 g/mol, XLogP of 5.53, 16 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide) is sourced from PubChem (CID 162242464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).