tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate

C54H45K4N11O12S5 — CID 59751525

About tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate

tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate (PubChem CID 59751525) has the molecular formula C54H45K4N11O12S5 and a molecular weight of 1356.75 g/mol. Its IUPAC name is tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate
• PubChem CID: 59751525
• Molecular Formula: C54H45K4N11O12S5
• Molecular Weight: 1356.75 g/mol
• Exact Mass: 1355.04
• IUPAC Name: tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate
• SMILES: Cc1cc(N(c2nc3ccccc3s2)c2c(C)cc(C)c(S(=O)(=O)[O-])c2C)nc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccc(SOONc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2s1.[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C54H49N11O12S5.4K/c1-25-17-28(4)45(81(70,71)72)30(6)42(25)59-48-43(26(2)19-41(58-48)64(52-56-37-13-11-12-14-39(37)78-52)44-27(3)18-29(5)46(31(44)7)82(73,74)75)60-61-49-36(24-55)47(54(8,9)10)62-65(49)53-57-38-16-15-35(23-40(38)79-53)80-77-76-63-34-21-32(50(66)67)20-33(22-34)51(68)69;;;;/h11-23,63H,1-10H3,(H,58,59)(H,66,67)(H,68,69)(H,70,71,72)(H,73,74,75);;;;/q;4*+1/p-4/b61-60+
• InChIKey: FQRNYPBEBXSDHB-OTHRRCQLSA-J
• XLogP: -2.02
• TPSA: 345.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1356.75
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate?

The IUPAC name of tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate (CID 59751525) is tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate.

What is the SMILES notation for tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate?

The canonical SMILES for tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate is Cc1cc(N(c2nc3ccccc3s2)c2c(C)cc(C)c(S(=O)(=O)[O-])c2C)nc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccc(SOONc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2s1.[K+].[K+].[K+].[K+].

What is the InChIKey of tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate?

The InChIKey is FQRNYPBEBXSDHB-OTHRRCQLSA-J. The full InChI is InChI=1S/C54H49N11O12S5.4K/c1-25-17-28(4)45(81(70,71)72)30(6)42(25)59-48-43(26(2)19-41(58-48)64(52-56-37-13-11-12-14-39(37)78-52)44-27(3)18-29(5)46(31(44)7)82(73,74)75)60-61-49-36(24-55)47(54(8,9)10)62-65(49)53-57-38-16-15-35(23-40(38)79-53)80-77-76-63-34-21-32(50(66)67)20-33(22-34)51(68)69;;;;/h11-23,63H,1-10H3,(H,58,59)(H,66,67)(H,68,69)(H,70,71,72)(H,73,74,75);;;;/q;4*+1/p-4/b61-60+;;;;.

What are the key properties of tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate?

tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate has a molecular weight of 1356.75 g/mol, XLogP of -2.02, 17 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tetrapotassium;5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59751525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).