tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate

C29H22K4N4O18S4 — CID 57370293

About tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate

tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate (PubChem CID 57370293) has the molecular formula C29H22K4N4O18S4 and a molecular weight of 999.16 g/mol. Its IUPAC name is tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate.

Molecular Properties

• Compound Name: tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate
• PubChem CID: 57370293
• Molecular Formula: C29H22K4N4O18S4
• Molecular Weight: 999.16 g/mol
• Exact Mass: 997.84
• IUPAC Name: tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate
• SMILES: CCOC(=O)C1=NN(c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])C(=O)C1=CC=CC=Cc1c(C(=O)OCC)[nH]n(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c1=O.[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C29H26N4O18S4.4K/c1-3-50-28(36)24-18(26(34)32(30-24)20-14-16(52(38,39)40)10-12-22(20)54(44,45)46)8-6-5-7-9-19-25(29(37)51-4-2)31-33(27(19)35)21-15-17(53(41,42)43)11-13-23(21)55(47,48)49;;;;/h5-15,30H,3-4H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;/q;4*+1/p-4
• InChIKey: ORTHAXSVXQUGPT-UHFFFAOYSA-J
• XLogP: -12.56
• TPSA: 351.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.16
LogP ≤ 5	-12.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate?

The IUPAC name of tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate (CID 57370293) is tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate.

What is the SMILES notation for tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate?

The canonical SMILES for tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate is CCOC(=O)C1=NN(c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])C(=O)C1=CC=CC=Cc1c(C(=O)OCC)[nH]n(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c1=O.[K+].[K+].[K+].[K+].

What is the InChIKey of tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate?

The InChIKey is ORTHAXSVXQUGPT-UHFFFAOYSA-J. The full InChI is InChI=1S/C29H26N4O18S4.4K/c1-3-50-28(36)24-18(26(34)32(30-24)20-14-16(52(38,39)40)10-12-22(20)54(44,45)46)8-6-5-7-9-19-25(29(37)51-4-2)31-33(27(19)35)21-15-17(53(41,42)43)11-13-23(21)55(47,48)49;;;;/h5-15,30H,3-4H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;/q;4*+1/p-4.

What are the key properties of tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate?

tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate has a molecular weight of 999.16 g/mol, XLogP of -12.56, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrapotassium;2-[4-[5-[1-(2,5-disulfonatophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonate is sourced from PubChem (CID 57370293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).