tetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate

C29H21N11Na4O8S2 — CID 59010260

IUPACtetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate
SMILESCSc1nnc(/N=N/c2cn(-c3nc(Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)nc(Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)n3)nc2C(C)(C)C)s1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C29H25N11O8S2.4Na/c1-29(2,3)19-18(35-36-27-37-38-28(49-4)50-27)11-40(39-19)26-33-24(30-16-7-12(20(41)42)5-13(8-16)21(43)44)32-25(34-26)31-17-9-14(22(45)46)6-15(10-17)23(47)48;;;;/h5-11H,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,30,31,32,33,34);;;;/q;4*+1/p-4/b36-35+;;;;
InChIKeyQEUJADBCRVLIFF-UEVOHEPMSA-J
MW807.65 g/mol
LogP-11.70
Rot. Bonds12

About tetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate

tetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 59010260) has the molecular formula C29H21N11Na4O8S2 and a molecular weight of 807.65 g/mol. Its IUPAC name is tetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Nametetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate
PubChem CID59010260
Molecular FormulaC29H21N11Na4O8S2
Molecular Weight807.65 g/mol
Exact Mass807.06
IUPAC Nametetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate
SMILESCSc1nnc(/N=N/c2cn(-c3nc(Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)nc(Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)n3)nc2C(C)(C)C)s1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C29H25N11O8S2.4Na/c1-29(2,3)19-18(35-36-27-37-38-28(49-4)50-27)11-40(39-19)26-33-24(30-16-7-12(20(41)42)5-13(8-16)21(43)44)32-25(34-26)31-17-9-14(22(45)46)6-15(10-17)23(47)48;;;;/h5-11H,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,30,31,32,33,34);;;;/q;4*+1/p-4/b36-35+;;;;
InChIKeyQEUJADBCRVLIFF-UEVOHEPMSA-J
XLogP-11.70
TPSA291.57 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.65
LogP ≤ 5-11.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of tetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate (CID 59010260) is tetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for tetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for tetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate is CSc1nnc(/N=N/c2cn(-c3nc(Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)nc(Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)n3)nc2C(C)(C)C)s1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is QEUJADBCRVLIFF-UEVOHEPMSA-J. The full InChI is InChI=1S/C29H25N11O8S2.4Na/c1-29(2,3)19-18(35-36-27-37-38-28(49-4)50-27)11-40(39-19)26-33-24(30-16-7-12(20(41)42)5-13(8-16)21(43)44)32-25(34-26)31-17-9-14(22(45)46)6-15(10-17)23(47)48;;;;/h5-11H,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,30,31,32,33,34);;;;/q;4*+1/p-4/b36-35+;;;;.
What are the key properties of tetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?
tetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 807.65 g/mol, XLogP of -11.70, 12 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;5-[[4-[3-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59010260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).