nonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate

C132H114Cl14K9N30O31S8+ — CID 157193766

IUPACnonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate
SMILESCC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCC(=O)[O-])ccc1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1c(Cl)cncc1Cl.CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)c(-c2ccc(Cl)cc2Cl)nn1-c1c(Cl)cccc1Cl.CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.CCN(CCCCS(=O)(=O)[O-])c1ccc(/N=N/c2c(C#N)c(-c3ccccc3Cl)nn2-c2c(Cl)cc([N+](=C=O)c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3)cc2Cl)c(NC(C)=O)c1.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C37H31Cl3N8O11S3.C32H30Cl5N7O7S2.C32H31Cl4N7O7S2.C31H30Cl2N8O6S.9K/c1-3-46(12-6-7-13-60(51,52)53)23-10-11-33(34(18-23)42-22(2)50)43-44-37-29(20-41)35(28-8-4-5-9-30(28)38)45-48(37)36-31(39)16-25(17-32(36)40)47(21-49)24-14-26(61(54,55)56)19-27(15-24)62(57,58)59;1-19(45)39-24-17-21(43(13-5-7-15-52(46,47)48)14-6-8-16-53(49,50)51)11-12-23(24)40-41-32-22(18-38)30(20-9-3-2-4-10-20)42-44(32)31-28(36)26(34)25(33)27(35)29(31)37;1-20(44)38-29-18-22(42(13-2-4-15-51(45,46)47)14-3-5-16-52(48,49)50)10-12-28(29)39-40-32-24(19-37)30(23-11-9-21(33)17-27(23)36)41-43(32)31-25(34)7-6-8-26(31)35;1-20(42)36-27-16-22(40(14-7-10-28(43)44)13-5-6-15-48(45,46)47)11-12-26(27)37-38-31-23(17-34)29(21-8-3-2-4-9-21)39-41(31)30-24(32)18-35-19-25(30)33;;;;;;;;;/h4-5,8-11,14-19H,3,6-7,12-13H2,1-2H3,(H3-,42,44,45,50,51,52,53,54,55,56,57,58,59);2-4,9-12,17H,5-8,13-16H2,1H3,(H,39,45)(H,46,47,48)(H,49,50,51);6-12,17-18H,2-5,13-16H2,1H3,(H,38,44)(H,45,46,47)(H,48,49,50);2-4,8-9,11-12,16,18-19H,5-7,10,13-15H2,1H3,(H,36,42)(H,43,44)(H,45,46,47);;;;;;;;;/q;;;;9*+1/p-8/b;41-40+;40-39+;38-37+;;;;;;;;;
InChIKeyQURYLRNGVPSGJY-WQGHSNSPSA-F
MW3721.30 g/mol
LogP1.42
Rot. Bonds63

About nonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate

nonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate (PubChem CID 157193766) has the molecular formula C132H114Cl14K9N30O31S8+ and a molecular weight of 3721.30 g/mol. Its IUPAC name is nonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate.

Molecular Properties

Compound Namenonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate
PubChem CID157193766
Molecular FormulaC132H114Cl14K9N30O31S8+
Molecular Weight3721.30 g/mol
Exact Mass3710.84
IUPAC Namenonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate
SMILESCC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCC(=O)[O-])ccc1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1c(Cl)cncc1Cl.CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)c(-c2ccc(Cl)cc2Cl)nn1-c1c(Cl)cccc1Cl.CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.CCN(CCCCS(=O)(=O)[O-])c1ccc(/N=N/c2c(C#N)c(-c3ccccc3Cl)nn2-c2c(Cl)cc([N+](=C=O)c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3)cc2Cl)c(NC(C)=O)c1.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C37H31Cl3N8O11S3.C32H30Cl5N7O7S2.C32H31Cl4N7O7S2.C31H30Cl2N8O6S.9K/c1-3-46(12-6-7-13-60(51,52)53)23-10-11-33(34(18-23)42-22(2)50)43-44-37-29(20-41)35(28-8-4-5-9-30(28)38)45-48(37)36-31(39)16-25(17-32(36)40)47(21-49)24-14-26(61(54,55)56)19-27(15-24)62(57,58)59;1-19(45)39-24-17-21(43(13-5-7-15-52(46,47)48)14-6-8-16-53(49,50)51)11-12-23(24)40-41-32-22(18-38)30(20-9-3-2-4-10-20)42-44(32)31-28(36)26(34)25(33)27(35)29(31)37;1-20(44)38-29-18-22(42(13-2-4-15-51(45,46)47)14-3-5-16-52(48,49)50)10-12-28(29)39-40-32-24(19-37)30(23-11-9-21(33)17-27(23)36)41-43(32)31-25(34)7-6-8-26(31)35;1-20(42)36-27-16-22(40(14-7-10-28(43)44)13-5-6-15-48(45,46)47)11-12-26(27)37-38-31-23(17-34)29(21-8-3-2-4-9-21)39-41(31)30-24(32)18-35-19-25(30)33;;;;;;;;;/h4-5,8-11,14-19H,3,6-7,12-13H2,1-2H3,(H3-,42,44,45,50,51,52,53,54,55,56,57,58,59);2-4,9-12,17H,5-8,13-16H2,1H3,(H,39,45)(H,46,47,48)(H,49,50,51);6-12,17-18H,2-5,13-16H2,1H3,(H,38,44)(H,45,46,47)(H,48,49,50);2-4,8-9,11-12,16,18-19H,5-7,10,13-15H2,1H3,(H,36,42)(H,43,44)(H,45,46,47);;;;;;;;;/q;;;;9*+1/p-8/b;41-40+;40-39+;38-37+;;;;;;;;;
InChIKeyQURYLRNGVPSGJY-WQGHSNSPSA-F
XLogP1.42
TPSA925.38 Ų
H-Bond Donors4
H-Bond Acceptors56
Rotatable Bonds63
Heavy Atoms224
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003721.30
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1056

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze nonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate with MolForge

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Related Compounds

tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate
CID 59911781
trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate
CID 21351151
undecasodium;3-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzenesulfonate;5-[[4-[5-[[2-acetamido-4-[3-carboxypropyl(ethyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-difluoroanilino]methoxy]benzene-1,3-disulfonate;3-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzenesulfonate;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate
CID 158417699
tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-2,3,5,6-tetrachlorobenzoate
CID 21351211
dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate
CID 18335425
pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate
CID 21351173
4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid
CID 59911785
dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-phenylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate
CID 21351187
N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide
CID 23385977
4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid
CID 23385944
4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid
CID 18335440
N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
CID 89321861

Frequently Asked Questions

What is the IUPAC name of nonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate?
The IUPAC name of nonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate (CID 157193766) is nonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate.
What is the SMILES notation for nonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate?
The canonical SMILES for nonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate is CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCC(=O)[O-])ccc1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1c(Cl)cncc1Cl.CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)c(-c2ccc(Cl)cc2Cl)nn1-c1c(Cl)cccc1Cl.CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.CCN(CCCCS(=O)(=O)[O-])c1ccc(/N=N/c2c(C#N)c(-c3ccccc3Cl)nn2-c2c(Cl)cc([N+](=C=O)c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3)cc2Cl)c(NC(C)=O)c1.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].
What is the InChIKey of nonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate?
The InChIKey is QURYLRNGVPSGJY-WQGHSNSPSA-F. The full InChI is InChI=1S/C37H31Cl3N8O11S3.C32H30Cl5N7O7S2.C32H31Cl4N7O7S2.C31H30Cl2N8O6S.9K/c1-3-46(12-6-7-13-60(51,52)53)23-10-11-33(34(18-23)42-22(2)50)43-44-37-29(20-41)35(28-8-4-5-9-30(28)38)45-48(37)36-31(39)16-25(17-32(36)40)47(21-49)24-14-26(61(54,55)56)19-27(15-24)62(57,58)59;1-19(45)39-24-17-21(43(13-5-7-15-52(46,47)48)14-6-8-16-53(49,50)51)11-12-23(24)40-41-32-22(18-38)30(20-9-3-2-4-10-20)42-44(32)31-28(36)26(34)25(33)27(35)29(31)37;1-20(44)38-29-18-22(42(13-2-4-15-51(45,46)47)14-3-5-16-52(48,49)50)10-12-28(29)39-40-32-24(19-37)30(23-11-9-21(33)17-27(23)36)41-43(32)31-25(34)7-6-8-26(31)35;1-20(42)36-27-16-22(40(14-7-10-28(43)44)13-5-6-15-48(45,46)47)11-12-26(27)37-38-31-23(17-34)29(21-8-3-2-4-9-21)39-41(31)30-24(32)18-35-19-25(30)33;;;;;;;;;/h4-5,8-11,14-19H,3,6-7,12-13H2,1-2H3,(H3-,42,44,45,50,51,52,53,54,55,56,57,58,59);2-4,9-12,17H,5-8,13-16H2,1H3,(H,39,45)(H,46,47,48)(H,49,50,51);6-12,17-18H,2-5,13-16H2,1H3,(H,38,44)(H,45,46,47)(H,48,49,50);2-4,8-9,11-12,16,18-19H,5-7,10,13-15H2,1H3,(H,36,42)(H,43,44)(H,45,46,47);;;;;;;;;/q;;;;9*+1/p-8/b;41-40+;40-39+;38-37+;;;;;;;;;.
What are the key properties of nonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate?
nonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate has a molecular weight of 3721.30 g/mol, XLogP of 1.42, 63 rotatable bonds, 4 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for nonapotassium;4-[3-acetamido-4-[[4-cyano-3-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;4-[3-acetamido-4-[[4-cyano-1-(3,5-dichloro-4-pyridinyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate;4-[3-acetamido-4-[[4-cyano-1-(2,3,4,5,6-pentachlorophenyl)-3-phenylpyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate;5-[[4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-(2-chlorophenyl)-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-(oxomethylidene)azaniumyl]benzene-1,3-disulfonate is sourced from PubChem (CID 157193766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).