dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate

C18H22K2N6O9S4 — CID 21052356

About dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate

dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate (PubChem CID 21052356) has the molecular formula C18H22K2N6O9S4 and a molecular weight of 672.87 g/mol. Its IUPAC name is dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate.

Molecular Properties

• Compound Name: dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate
• PubChem CID: 21052356
• Molecular Formula: C18H22K2N6O9S4
• Molecular Weight: 672.87 g/mol
• Exact Mass: 671.96
• IUPAC Name: dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate
• SMILES: CC(=O)Nc1cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])ccc1/N=N/c1nnc(SCC(=O)O)s1.[K+].[K+]
• InChI: InChI=1S/C18H24N6O9S4.2K/c1-12(25)19-15-10-13(24(6-2-8-36(28,29)30)7-3-9-37(31,32)33)4-5-14(15)20-21-17-22-23-18(35-17)34-11-16(26)27;;/h4-5,10H,2-3,6-9,11H2,1H3,(H,19,25)(H,26,27)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b21-20+
• InChIKey: GHHRNZMKHCNBDR-SERMZQFOSA-L
• XLogP: -4.23
• TPSA: 234.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	-4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate?

The IUPAC name of dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate (CID 21052356) is dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate.

What is the SMILES notation for dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate?

The canonical SMILES for dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate is CC(=O)Nc1cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])ccc1/N=N/c1nnc(SCC(=O)O)s1.[K+].[K+].

What is the InChIKey of dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate?

The InChIKey is GHHRNZMKHCNBDR-SERMZQFOSA-L. The full InChI is InChI=1S/C18H24N6O9S4.2K/c1-12(25)19-15-10-13(24(6-2-8-36(28,29)30)7-3-9-37(31,32)33)4-5-14(15)20-21-17-22-23-18(35-17)34-11-16(26)27;;/h4-5,10H,2-3,6-9,11H2,1H3,(H,19,25)(H,26,27)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b21-20+;;.

What are the key properties of dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate?

dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate has a molecular weight of 672.87 g/mol, XLogP of -4.23, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;3-[3-acetamido-4-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]-N-(3-sulfonatopropyl)anilino]propane-1-sulfonate is sourced from PubChem (CID 21052356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).