tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate

C33H19K4N13O8 — CID 59532778

About tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate

tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 59532778) has the molecular formula C33H19K4N13O8 and a molecular weight of 881.99 g/mol. Its IUPAC name is tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 59532778
• Molecular Formula: C33H19K4N13O8
• Molecular Weight: 881.99 g/mol
• Exact Mass: 881.00
• IUPAC Name: tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate
• SMILES: [C-]#[N+]c1cnn(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1/N=N/c1c(C)nn(-c2nc(Nc3ccc(C(=O)[O-])cc3)nc(Nc3ccc(C(=O)[O-])cc3)n2)c1N.[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C33H23N13O8.4K/c1-15-24(42-43-26-23(35-2)14-36-45(26)22-12-18(29(51)52)11-19(13-22)30(53)54)25(34)46(44-15)33-40-31(37-20-7-3-16(4-8-20)27(47)48)39-32(41-33)38-21-9-5-17(6-10-21)28(49)50;;;;/h3-14H,34H2,1H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,37,38,39,40,41);;;;/q;4*+1/p-4/b43-42+
• InChIKey: XOPXFESZKRSGOX-OCZBQVCASA-J
• XLogP: -11.94
• TPSA: 313.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.99
LogP ≤ 5	-11.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The IUPAC name of tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate (CID 59532778) is tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate is [C-]#[N+]c1cnn(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1/N=N/c1c(C)nn(-c2nc(Nc3ccc(C(=O)[O-])cc3)nc(Nc3ccc(C(=O)[O-])cc3)n2)c1N.[K+].[K+].[K+].[K+].

What is the InChIKey of tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The InChIKey is XOPXFESZKRSGOX-OCZBQVCASA-J. The full InChI is InChI=1S/C33H23N13O8.4K/c1-15-24(42-43-26-23(35-2)14-36-45(26)22-12-18(29(51)52)11-19(13-22)30(53)54)25(34)46(44-15)33-40-31(37-20-7-3-16(4-8-20)27(47)48)39-32(41-33)38-21-9-5-17(6-10-21)28(49)50;;;;/h3-14H,34H2,1H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,37,38,39,40,41);;;;/q;4*+1/p-4/b43-42+;;;;.

What are the key properties of tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 881.99 g/mol, XLogP of -11.94, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrapotassium;5-[5-[[5-amino-1-[4,6-bis(4-carboxylatoanilino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59532778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).