tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate

C59H52Li4N10O12S6 — CID 162085895

About tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate

tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate (PubChem CID 162085895) has the molecular formula C59H52Li4N10O12S6 and a molecular weight of 1313.29 g/mol. Its IUPAC name is tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate.

Molecular Properties

• Compound Name: tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate
• PubChem CID: 162085895
• Molecular Formula: C59H52Li4N10O12S6
• Molecular Weight: 1313.29 g/mol
• Exact Mass: 1312.27
• IUPAC Name: tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate
• SMILES: C#CC#CC#CC#CC#C.CCc1cc(C)cc(CC)c1Nc1nc(N(c2nc3ccc(S(=O)(=O)[O-])cc3s2)c2c(CC)cc(C)cc2CC)cc(C)c1/N=N/c1c(C#N)c(C)nn1-c1nc2ccc(SOO[O-])cc2s1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C47H46N10O6S4.C10H2.2CH4O3S.4Li/c1-9-29-17-25(5)18-30(10-2)42(29)52-44-41(53-54-45-35(24-48)28(8)55-57(45)47-50-36-15-13-33(66-63-62-58)22-38(36)65-47)27(7)21-40(51-44)56(43-31(11-3)19-26(6)20-32(43)12-4)46-49-37-16-14-34(67(59,60)61)23-39(37)64-46;1-3-5-7-9-10-8-6-4-2;2*1-5(2,3)4;;;;/h13-23,58H,9-12H2,1-8H3,(H,51,52)(H,59,60,61);1-2H;2*1H3,(H,2,3,4);;;;/q;;;;4*+1/p-4/b54-53+
• InChIKey: ZCYJNWBPLTXPKQ-MTEBKKPSSA-J
• XLogP: -1.79
• TPSA: 333.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1313.29
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate?

The IUPAC name of tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate (CID 162085895) is tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate.

What is the SMILES notation for tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate?

The canonical SMILES for tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate is C#CC#CC#CC#CC#C.CCc1cc(C)cc(CC)c1Nc1nc(N(c2nc3ccc(S(=O)(=O)[O-])cc3s2)c2c(CC)cc(C)cc2CC)cc(C)c1/N=N/c1c(C#N)c(C)nn1-c1nc2ccc(SOO[O-])cc2s1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Li+].[Li+].[Li+].[Li+].

What is the InChIKey of tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate?

The InChIKey is ZCYJNWBPLTXPKQ-MTEBKKPSSA-J. The full InChI is InChI=1S/C47H46N10O6S4.C10H2.2CH4O3S.4Li/c1-9-29-17-25(5)18-30(10-2)42(29)52-44-41(53-54-45-35(24-48)28(8)55-57(45)47-50-36-15-13-33(66-63-62-58)22-38(36)65-47)27(7)21-40(51-44)56(43-31(11-3)19-26(6)20-32(43)12-4)46-49-37-16-14-34(67(59,60)61)23-39(37)64-46;1-3-5-7-9-10-8-6-4-2;2*1-5(2,3)4;;;;/h13-23,58H,9-12H2,1-8H3,(H,51,52)(H,59,60,61);1-2H;2*1H3,(H,2,3,4);;;;/q;;;;4*+1/p-4/b54-53+;;;;;;;.

What are the key properties of tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate?

tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate has a molecular weight of 1313.29 g/mol, XLogP of -1.79, 16 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tetralithium;2-(N-[5-[[4-cyano-3-methyl-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-diethyl-4-methylanilino)-4-methyl-2-pyridinyl]-2,6-diethyl-4-methylanilino)-1,3-benzothiazole-6-sulfonate;deca-1,3,5,7,9-pentayne;methanesulfonate is sourced from PubChem (CID 162085895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).