tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate

C43H31N9Na4O16S3 — CID 136849165

IUPACtetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate
SMILESCNS(=O)(=O)c1ccc(/N=N/C2C(=O)N(c3ccc(/C=C/c4ccc(/N=C([O-])/C=C/C(=O)Nc5ccc(/N=N/c6ccc([O-])c(C(=O)[O-])c6)cc5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)N=C2C)c(C(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C43H35N9O16S3.4Na/c1-23-40(50-49-34-15-14-31(69(61,62)44-2)22-32(34)42(57)58)41(56)52(51-23)30-13-6-25(37(21-30)71(66,67)68)4-3-24-5-7-28(20-36(24)70(63,64)65)46-39(55)18-17-38(54)45-26-8-10-27(11-9-26)47-48-29-12-16-35(53)33(19-29)43(59)60;;;;/h3-22,40,44,53H,1-2H3,(H,45,54)(H,46,55)(H,57,58)(H,59,60)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b4-3+,18-17+,48-47+,50-49+;;;;
InChIKeyMOZDUOVISMVRIV-YMFVDDAXSA-J
MW1117.93 g/mol
LogP-10.05
Rot. Bonds17

About tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate

tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate (PubChem CID 136849165) has the molecular formula C43H31N9Na4O16S3 and a molecular weight of 1117.93 g/mol. Its IUPAC name is tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate.

Molecular Properties

Compound Nametetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate
PubChem CID136849165
Molecular FormulaC43H31N9Na4O16S3
Molecular Weight1117.93 g/mol
Exact Mass1117.06
IUPAC Nametetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate
SMILESCNS(=O)(=O)c1ccc(/N=N/C2C(=O)N(c3ccc(/C=C/c4ccc(/N=C([O-])/C=C/C(=O)Nc5ccc(/N=N/c6ccc([O-])c(C(=O)[O-])c6)cc5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)N=C2C)c(C(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C43H35N9O16S3.4Na/c1-23-40(50-49-34-15-14-31(69(61,62)44-2)22-32(34)42(57)58)41(56)52(51-23)30-13-6-25(37(21-30)71(66,67)68)4-3-24-5-7-28(20-36(24)70(63,64)65)46-39(55)18-17-38(54)45-26-8-10-27(11-9-26)47-48-29-12-16-35(53)33(19-29)43(59)60;;;;/h3-22,40,44,53H,1-2H3,(H,45,54)(H,46,55)(H,57,58)(H,59,60)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b4-3+,18-17+,48-47+,50-49+;;;;
InChIKeyMOZDUOVISMVRIV-YMFVDDAXSA-J
XLogP-10.05
TPSA404.86 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.93
LogP ≤ 5-10.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[[1-[4-[(E)-2-[4-[[N-[4-[(E)-2-[4-[4-[(2-carboxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-C-hydroxycarbonimidoyl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 171376952
4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 124635902
4-[4-[[3-[(2-ethylphenyl)sulfamoyl]-4-methylphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 21124510
calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
CID 3017757
copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate
CID 165361173
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate
CID 135570496
trisodium;2-[[3-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]diazenyl]-4-[(8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-1-yl)diazenyl]benzene-1,3-diolate
CID 102058857
sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate
CID 102060522
CID 170842782
CID 170842782
2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonic acid
CID 22843
4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 56841110

Frequently Asked Questions

What is the IUPAC name of tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate?
The IUPAC name of tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate (CID 136849165) is tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate.
What is the SMILES notation for tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate?
The canonical SMILES for tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate is CNS(=O)(=O)c1ccc(/N=N/C2C(=O)N(c3ccc(/C=C/c4ccc(/N=C([O-])/C=C/C(=O)Nc5ccc(/N=N/c6ccc([O-])c(C(=O)[O-])c6)cc5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)N=C2C)c(C(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate?
The InChIKey is MOZDUOVISMVRIV-YMFVDDAXSA-J. The full InChI is InChI=1S/C43H35N9O16S3.4Na/c1-23-40(50-49-34-15-14-31(69(61,62)44-2)22-32(34)42(57)58)41(56)52(51-23)30-13-6-25(37(21-30)71(66,67)68)4-3-24-5-7-28(20-36(24)70(63,64)65)46-39(55)18-17-38(54)45-26-8-10-27(11-9-26)47-48-29-12-16-35(53)33(19-29)43(59)60;;;;/h3-22,40,44,53H,1-2H3,(H,45,54)(H,46,55)(H,57,58)(H,59,60)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b4-3+,18-17+,48-47+,50-49+;;;;.
What are the key properties of tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate?
tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate has a molecular weight of 1117.93 g/mol, XLogP of -10.05, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-4-oxidobut-2-enoyl]amino]phenyl]diazenyl]-2-oxidobenzoate is sourced from PubChem (CID 136849165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).