nonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate)

C92H72N31Na9O30S8 — CID 158916107

IUPACnonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate)
SMILESCOC(=O)c1cnn(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c1/N=N/c1c(C)nn(-c2ccccc2)c1N.COC(=O)c1cnn(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c1/N=N/c1c(C)nn(-c2ccccc2)c1N.Cc1nn(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(/N=N/c2c(-c3ccccc3)nn(-c3ccc(C(=O)[O-])cc3)c2N)c1C#N.Cc1nn(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(/N=N/c2c(C(C)(C)C)nn(-c3ccccn3)c2N)c1C#N.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C27H20N8O8S2.C23H23N9O6S2.2C21H19N7O8S2.9Na/c1-15-20(14-28)26(35(32-15)21-13-19(44(38,39)40)11-12-22(21)45(41,42)43)31-30-24-23(16-5-3-2-4-6-16)33-34(25(24)29)18-9-7-17(8-10-18)27(36)37;1-13-15(12-24)22(31(29-13)16-11-14(39(33,34)35)8-9-17(16)40(36,37)38)28-27-19-20(23(2,3)4)30-32(21(19)25)18-7-5-6-10-26-18;2*1-12-18(19(22)27(26-12)13-6-4-3-5-7-13)24-25-20-15(21(29)36-2)11-23-28(20)16-10-14(37(30,31)32)8-9-17(16)38(33,34)35;;;;;;;;;/h2-13H,29H2,1H3,(H,36,37)(H,38,39,40)(H,41,42,43);5-11H,25H2,1-4H3,(H,33,34,35)(H,36,37,38);2*3-11H,22H2,1-2H3,(H,30,31,32)(H,33,34,35);;;;;;;;;/q;;;;9*+1/p-9/b31-30+;28-27+;2*25-24+;;;;;;;;;
InChIKeyXIRXVVCHHWGQOJ-YQQSWBOKSA-E
MW2555.22 g/mol
LogP-18.24
Rot. Bonds28

About nonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate)

nonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate) (PubChem CID 158916107) has the molecular formula C92H72N31Na9O30S8 and a molecular weight of 2555.22 g/mol. Its IUPAC name is nonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate).

Molecular Properties

Compound Namenonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate)
PubChem CID158916107
Molecular FormulaC92H72N31Na9O30S8
Molecular Weight2555.22 g/mol
Exact Mass2553.19
IUPAC Namenonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate)
SMILESCOC(=O)c1cnn(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c1/N=N/c1c(C)nn(-c2ccccc2)c1N.COC(=O)c1cnn(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c1/N=N/c1c(C)nn(-c2ccccc2)c1N.Cc1nn(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(/N=N/c2c(-c3ccccc3)nn(-c3ccc(C(=O)[O-])cc3)c2N)c1C#N.Cc1nn(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(/N=N/c2c(C(C)(C)C)nn(-c3ccccn3)c2N)c1C#N.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C27H20N8O8S2.C23H23N9O6S2.2C21H19N7O8S2.9Na/c1-15-20(14-28)26(35(32-15)21-13-19(44(38,39)40)11-12-22(21)45(41,42)43)31-30-24-23(16-5-3-2-4-6-16)33-34(25(24)29)18-9-7-17(8-10-18)27(36)37;1-13-15(12-24)22(31(29-13)16-11-14(39(33,34)35)8-9-17(16)40(36,37)38)28-27-19-20(23(2,3)4)30-32(21(19)25)18-7-5-6-10-26-18;2*1-12-18(19(22)27(26-12)13-6-4-3-5-7-13)24-25-20-15(21(29)36-2)11-23-28(20)16-10-14(37(30,31)32)8-9-17(16)38(33,34)35;;;;;;;;;/h2-13H,29H2,1H3,(H,36,37)(H,38,39,40)(H,41,42,43);5-11H,25H2,1-4H3,(H,33,34,35)(H,36,37,38);2*3-11H,22H2,1-2H3,(H,30,31,32)(H,33,34,35);;;;;;;;;/q;;;;9*+1/p-9/b31-30+;28-27+;2*25-24+;;;;;;;;;
InChIKeyXIRXVVCHHWGQOJ-YQQSWBOKSA-E
XLogP-18.24
TPSA956.32 Ų
H-Bond Donors4
H-Bond Acceptors61
Rotatable Bonds28
Heavy Atoms170
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002555.22
LogP ≤ 5-18.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1061

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate)?
The IUPAC name of nonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate) (CID 158916107) is nonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate).
What is the SMILES notation for nonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate)?
The canonical SMILES for nonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate) is COC(=O)c1cnn(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c1/N=N/c1c(C)nn(-c2ccccc2)c1N.COC(=O)c1cnn(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c1/N=N/c1c(C)nn(-c2ccccc2)c1N.Cc1nn(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(/N=N/c2c(-c3ccccc3)nn(-c3ccc(C(=O)[O-])cc3)c2N)c1C#N.Cc1nn(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(/N=N/c2c(C(C)(C)C)nn(-c3ccccn3)c2N)c1C#N.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of nonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate)?
The InChIKey is XIRXVVCHHWGQOJ-YQQSWBOKSA-E. The full InChI is InChI=1S/C27H20N8O8S2.C23H23N9O6S2.2C21H19N7O8S2.9Na/c1-15-20(14-28)26(35(32-15)21-13-19(44(38,39)40)11-12-22(21)45(41,42)43)31-30-24-23(16-5-3-2-4-6-16)33-34(25(24)29)18-9-7-17(8-10-18)27(36)37;1-13-15(12-24)22(31(29-13)16-11-14(39(33,34)35)8-9-17(16)40(36,37)38)28-27-19-20(23(2,3)4)30-32(21(19)25)18-7-5-6-10-26-18;2*1-12-18(19(22)27(26-12)13-6-4-3-5-7-13)24-25-20-15(21(29)36-2)11-23-28(20)16-10-14(37(30,31)32)8-9-17(16)38(33,34)35;;;;;;;;;/h2-13H,29H2,1H3,(H,36,37)(H,38,39,40)(H,41,42,43);5-11H,25H2,1-4H3,(H,33,34,35)(H,36,37,38);2*3-11H,22H2,1-2H3,(H,30,31,32)(H,33,34,35);;;;;;;;;/q;;;;9*+1/p-9/b31-30+;28-27+;2*25-24+;;;;;;;;;.
What are the key properties of nonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate)?
nonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate) has a molecular weight of 2555.22 g/mol, XLogP of -18.24, 28 rotatable bonds, 4 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for nonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate) is sourced from PubChem (CID 158916107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).