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;methanesulfonate

C49H50Li4N10O12S6 — CID 161039937

IUPACtetralithium;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;methanesulfonate
SMILESCCc1cc(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+]
InChIInChI=1S/C47H46N10O6S4.2CH4O3S.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;2*1-5(2,3)4;;;;/h13-23,58H,9-12H2,1-8H3,(H,51,52)(H,59,60,61);2*1H3,(H,2,3,4);;;;/q;;;4*+1/p-4/b54-53+;;;;;;
InChIKeyUATBGMWZFXFSBX-QYZBNMLISA-J
MW1191.16 g/mol
LogP-2.06
Rot. Bonds16

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;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;methanesulfonate (PubChem CID 161039937) has the molecular formula C49H50Li4N10O12S6 and a molecular weight of 1191.16 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;methanesulfonate.

Molecular Properties

Compound Nametetralithium;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;methanesulfonate
PubChem CID161039937
Molecular FormulaC49H50Li4N10O12S6
Molecular Weight1191.16 g/mol
Exact Mass1190.26
IUPAC Nametetralithium;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;methanesulfonate
SMILESCCc1cc(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+]
InChIInChI=1S/C47H46N10O6S4.2CH4O3S.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;2*1-5(2,3)4;;;;/h13-23,58H,9-12H2,1-8H3,(H,51,52)(H,59,60,61);2*1H3,(H,2,3,4);;;;/q;;;4*+1/p-4/b54-53+;;;;;;
InChIKeyUATBGMWZFXFSBX-QYZBNMLISA-J
XLogP-2.06
TPSA333.39 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.16
LogP ≤ 5-2.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

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'}

Analyze 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;methanesulfonate with MolForge

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Related Compounds

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
dilithium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2,6-dimethylanilino)-1,3-benzothiazole-6-sulfonate
CID 58876264
2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
CID 21052261
2-(N-[5-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-6-(2,6-dimethylanilino)-4-methyl-2-pyridinyl]-2-methyl-6-propylanilino)-1,3-benzothiazole-6-sulfonic acid
CID 158860596
2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
CID 59294966
2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-methyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(2,6-dimethyl-4-sulfoanilino)-4-methyl-2-pyridinyl]-2,6-dimethyl-4-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid
CID 88554903
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
3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine
CID 136618624
potassium;sodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate
CID 58924688
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide
CID 23569765
3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid
CID 58750894
2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid
CID 140511290

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;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;methanesulfonate (CID 161039937) 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;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;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;methanesulfonate is 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;methanesulfonate?
The InChIKey is UATBGMWZFXFSBX-QYZBNMLISA-J. The full InChI is InChI=1S/C47H46N10O6S4.2CH4O3S.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;2*1-5(2,3)4;;;;/h13-23,58H,9-12H2,1-8H3,(H,51,52)(H,59,60,61);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;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;methanesulfonate has a molecular weight of 1191.16 g/mol, XLogP of -2.06, 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;methanesulfonate is sourced from PubChem (CID 161039937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).