dipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide

C46H40K2N10Na2O12S6 — CID 157076659

IUPACdipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide
SMILESCc1cc(N(c2nc3ccc(S(=O)(=O)[O-])cc3s2)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-c1nc2cc[c-]cc2s1.O=S(=O)=O.[K+].[K+].[Na+].[Na+]
InChIInChI=1S/C46H43N10O9S5.2K.2Na.O3S/c1-22-17-25(4)39(69(60,61)62)27(6)36(22)51-42-37(52-53-43-30(21-47)41(46(8,9)10)54-56(43)45-49-31-13-11-12-14-33(31)66-45)23(2)19-35(50-42)55(38-24(3)18-26(5)40(28(38)7)70(63,64)65)44-48-32-16-15-29(68(57,58)59)20-34(32)67-44;;;;;1-4(2)3/h11,13-20H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62)(H,63,64,65);;;;;/q-1;4*+1;/p-3/b53-52+;;;;;
InChIKeyVQLLWVHUWKIBQM-RYSHNZAXSA-K
MW1241.46 g/mol
LogP-3.03
Rot. Bonds11

About dipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide

dipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide (PubChem CID 157076659) has the molecular formula C46H40K2N10Na2O12S6 and a molecular weight of 1241.46 g/mol. Its IUPAC name is dipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide.

Molecular Properties

Compound Namedipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide
PubChem CID157076659
Molecular FormulaC46H40K2N10Na2O12S6
Molecular Weight1241.46 g/mol
Exact Mass1240.02
IUPAC Namedipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide
SMILESCc1cc(N(c2nc3ccc(S(=O)(=O)[O-])cc3s2)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-c1nc2cc[c-]cc2s1.O=S(=O)=O.[K+].[K+].[Na+].[Na+]
InChIInChI=1S/C46H43N10O9S5.2K.2Na.O3S/c1-22-17-25(4)39(69(60,61)62)27(6)36(22)51-42-37(52-53-43-30(21-47)41(46(8,9)10)54-56(43)45-49-31-13-11-12-14-33(31)66-45)23(2)19-35(50-42)55(38-24(3)18-26(5)40(28(38)7)70(63,64)65)44-48-32-16-15-29(68(57,58)59)20-34(32)67-44;;;;;1-4(2)3/h11,13-20H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62)(H,63,64,65);;;;;/q-1;4*+1;/p-3/b53-52+;;;;;
InChIKeyVQLLWVHUWKIBQM-RYSHNZAXSA-K
XLogP-3.03
TPSA343.08 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.46
LogP ≤ 5-3.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide with MolForge

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Related Compounds

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
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
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-(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
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
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
1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile
CID 21052242
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
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
5-[[2-(N-[5-[[3-tert-butyl-4-cyano-1-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-6,7-dihydro-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 89066199
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
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

Frequently Asked Questions

What is the IUPAC name of dipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide?
The IUPAC name of dipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide (CID 157076659) is dipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide.
What is the SMILES notation for dipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide?
The canonical SMILES for dipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide is Cc1cc(N(c2nc3ccc(S(=O)(=O)[O-])cc3s2)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-c1nc2cc[c-]cc2s1.O=S(=O)=O.[K+].[K+].[Na+].[Na+].
What is the InChIKey of dipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide?
The InChIKey is VQLLWVHUWKIBQM-RYSHNZAXSA-K. The full InChI is InChI=1S/C46H43N10O9S5.2K.2Na.O3S/c1-22-17-25(4)39(69(60,61)62)27(6)36(22)51-42-37(52-53-43-30(21-47)41(46(8,9)10)54-56(43)45-49-31-13-11-12-14-33(31)66-45)23(2)19-35(50-42)55(38-24(3)18-26(5)40(28(38)7)70(63,64)65)44-48-32-16-15-29(68(57,58)59)20-34(32)67-44;;;;;1-4(2)3/h11,13-20H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62)(H,63,64,65);;;;;/q-1;4*+1;/p-3/b53-52+;;;;;.
What are the key properties of dipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide?
dipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide has a molecular weight of 1241.46 g/mol, XLogP of -3.03, 11 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;disodium;2-(N-[5-[[1-(6H-1,3-benzothiazol-6-id-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate;sulfur trioxide is sourced from PubChem (CID 157076659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).