carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide)

C40H29N11O32S10 — CID 159890100

About carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide)

carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide) (PubChem CID 159890100) has the molecular formula C40H29N11O32S10 and a molecular weight of 1496.39 g/mol. Its IUPAC name is carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide)
• PubChem CID: 159890100
• Molecular Formula: C40H29N11O32S10
• Molecular Weight: 1496.39 g/mol
• Exact Mass: 1494.82
• IUPAC Name: carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide)
• SMILES: O=C(NCCS(=O)(=O)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/c1nc2c(S(=O)(=O)O)cccc2s1.O=C=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C39H29N11O24S8.CO2.2O3S/c51-35-19-4-7-24(45-48-28-16-41-50(37(28)52)17-10-21-22(31(11-17)79(63,64)65)12-18(77(57,58)59)13-32(21)80(66,67)68)36(82(72,73)74)20(19)5-6-23(35)44-47-27-14-25(42-38(53)40-8-9-76(54,55)56)26(15-33(27)81(69,70)71)46-49-39-43-34-29(75-39)2-1-3-30(34)78(60,61)62;2-1-3;2*1-4(2)3/h1-7,10-16,51-52H,8-9H2,(H2,40,42,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;/b47-44+,48-45+,49-46+
• InChIKey: NUQITMMJXHBXGY-RWUPFDEASA-N
• XLogP: 3.34
• TPSA: 703.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1496.39
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

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 carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide)?

The IUPAC name of carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide) (CID 159890100) is carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide).

What is the SMILES notation for carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide)?

The canonical SMILES for carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide) is O=C(NCCS(=O)(=O)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/c1nc2c(S(=O)(=O)O)cccc2s1.O=C=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide)?

The InChIKey is NUQITMMJXHBXGY-RWUPFDEASA-N. The full InChI is InChI=1S/C39H29N11O24S8.CO2.2O3S/c51-35-19-4-7-24(45-48-28-16-41-50(37(28)52)17-10-21-22(31(11-17)79(63,64)65)12-18(77(57,58)59)13-32(21)80(66,67)68)36(82(72,73)74)20(19)5-6-23(35)44-47-27-14-25(42-38(53)40-8-9-76(54,55)56)26(15-33(27)81(69,70)71)46-49-39-43-34-29(75-39)2-1-3-30(34)78(60,61)62;2-1-3;2*1-4(2)3/h1-7,10-16,51-52H,8-9H2,(H2,40,42,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;/b47-44+,48-45+,49-46+;;;.

What are the key properties of carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide)?

carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide) has a molecular weight of 1496.39 g/mol, XLogP of 3.34, 17 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;7-[5-hydroxy-4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]pyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 159890100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).