trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate

C44H25ClN9Na3O13S4 — CID 21022944

About trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate

trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 21022944) has the molecular formula C44H25ClN9Na3O13S4 and a molecular weight of 1120.42 g/mol. Its IUPAC name is trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

• Compound Name: trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate
• PubChem CID: 21022944
• Molecular Formula: C44H25ClN9Na3O13S4
• Molecular Weight: 1120.42 g/mol
• Exact Mass: 1118.98
• IUPAC Name: trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate
• SMILES: O=C1c2ccccc2-c2c(C3=Nc4ccccc4S(=O)(=O)N3)c(=O)n(-c3ccccc3)c3ccc(Nc4cc(Nc5nc(Cl)nc(Nc6cc(S(=O)(=O)[O-])ccc6SOO[O-])n5)ccc4SOO[O-])c1c23.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C44H28ClN9O13S4.3Na/c45-42-50-43(52-44(51-42)49-30-21-24(71(61,62)63)15-19-33(30)69-67-65-58)46-22-14-18-32(68-66-64-57)29(20-22)47-28-16-17-31-37-35(25-10-4-5-11-26(25)39(55)36(28)37)38(41(56)54(31)23-8-2-1-3-9-23)40-48-27-12-6-7-13-34(27)70(59,60)53-40;;;/h1-21,47,57-58H,(H,48,53)(H,61,62,63)(H2,46,49,50,51,52);;;/q;3*+1/p-3
• InChIKey: NICFLMPHJDZZTH-UHFFFAOYSA-K
• XLogP: -2.98
• TPSA: 312.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.42
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate?

The IUPAC name of trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate (CID 21022944) is trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate.

What is the SMILES notation for trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate?

The canonical SMILES for trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate is O=C1c2ccccc2-c2c(C3=Nc4ccccc4S(=O)(=O)N3)c(=O)n(-c3ccccc3)c3ccc(Nc4cc(Nc5nc(Cl)nc(Nc6cc(S(=O)(=O)[O-])ccc6SOO[O-])n5)ccc4SOO[O-])c1c23.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate?

The InChIKey is NICFLMPHJDZZTH-UHFFFAOYSA-K. The full InChI is InChI=1S/C44H28ClN9O13S4.3Na/c45-42-50-43(52-44(51-42)49-30-21-24(71(61,62)63)15-19-33(30)69-67-65-58)46-22-14-18-32(68-66-64-57)29(20-22)47-28-16-17-31-37-35(25-10-4-5-11-26(25)39(55)36(28)37)38(41(56)54(31)23-8-2-1-3-9-23)40-48-27-12-6-7-13-34(27)70(59,60)53-40;;;/h1-21,47,57-58H,(H,48,53)(H,61,62,63)(H2,46,49,50,51,52);;;/q;3*+1/p-3.

What are the key properties of trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate?

trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 1120.42 g/mol, XLogP of -2.98, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;3-[[4-chloro-6-[3-[[16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8,15-dioxo-14-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 21022944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).