sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile

C48H49N8NaO3S3 — CID 58835747

About sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile

sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile (PubChem CID 58835747) has the molecular formula C48H49N8NaO3S3 and a molecular weight of 905.16 g/mol. Its IUPAC name is sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile.

Molecular Properties

• Compound Name: sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile
• PubChem CID: 58835747
• Molecular Formula: C48H49N8NaO3S3
• Molecular Weight: 905.16 g/mol
• Exact Mass: 904.30
• IUPAC Name: sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile
• SMILES: CCc1cc(C)c(C)c(CC)c1Nc1nc(N(c2nc3ccc(C)cc3s2)c2c(CC)cc(C)c(C)c2CC)cc(C)c1/N=N/c1snc(-c2cccc(SOO[O-])c2)c1C#N.[Na+]
• InChI: InChI=1S/C48H50N8O3S3.Na/c1-11-32-21-27(6)30(9)36(13-3)43(32)52-46-42(53-54-47-38(25-49)44(55-61-47)34-16-15-17-35(24-34)62-59-58-57)29(8)23-41(51-46)56(48-50-39-19-18-26(5)20-40(39)60-48)45-33(12-2)22-28(7)31(10)37(45)14-4;/h15-24,57H,11-14H2,1-10H3,(H,51,52);/q;+1/p-1/b54-53+
• InChIKey: ZRPQGISSXGHQNI-MHUKNCJHSA-M
• XLogP: 10.65
• TPSA: 143.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.16
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile?

The IUPAC name of sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile (CID 58835747) is sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile.

What is the SMILES notation for sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile?

The canonical SMILES for sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile is CCc1cc(C)c(C)c(CC)c1Nc1nc(N(c2nc3ccc(C)cc3s2)c2c(CC)cc(C)c(C)c2CC)cc(C)c1/N=N/c1snc(-c2cccc(SOO[O-])c2)c1C#N.[Na+].

What is the InChIKey of sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile?

The InChIKey is ZRPQGISSXGHQNI-MHUKNCJHSA-M. The full InChI is InChI=1S/C48H50N8O3S3.Na/c1-11-32-21-27(6)30(9)36(13-3)43(32)52-46-42(53-54-47-38(25-49)44(55-61-47)34-16-15-17-35(24-34)62-59-58-57)29(8)23-41(51-46)56(48-50-39-19-18-26(5)20-40(39)60-48)45-33(12-2)22-28(7)31(10)37(45)14-4;/h15-24,57H,11-14H2,1-10H3,(H,51,52);/q;+1/p-1/b54-53+;.

What are the key properties of sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile?

sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile has a molecular weight of 905.16 g/mol, XLogP of 10.65, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-[[2-(2,6-diethyl-3,4-dimethylanilino)-6-(2,6-diethyl-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-(3-oxidoperoxysulfanylphenyl)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58835747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).