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

C38H25N10Na3O13S3 — CID 102058857

IUPACtrisodium;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
SMILESCC1=NN(c2cccc(/N=N/c3c([O-])ccc(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccccc6)c([O-])c45)c3[O-])c2)C(=O)C1/N=N/c1ccc(S(=O)(=O)O)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C38H28N10O13S3.3Na/c1-20-33(44-40-23-10-12-26(13-11-23)62(53,54)55)38(52)48(47-20)25-9-5-8-24(18-25)41-45-34-30(49)15-14-28(36(34)50)42-43-29-19-27(63(56,57)58)16-21-17-31(64(59,60)61)35(37(51)32(21)29)46-39-22-6-3-2-4-7-22;;;/h2-19,33,49-51H,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3/b43-42+,44-40+,45-41+,46-39+;;;
InChIKeyOUOXBRUBQVVMAO-PJZWQKGTSA-K
MW994.85 g/mol
LogP-2.07
Rot. Bonds12

About 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

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 (PubChem CID 102058857) has the molecular formula C38H25N10Na3O13S3 and a molecular weight of 994.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrisodium;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
PubChem CID102058857
Molecular FormulaC38H25N10Na3O13S3
Molecular Weight994.85 g/mol
Exact Mass994.05
IUPAC Nametrisodium;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
SMILESCC1=NN(c2cccc(/N=N/c3c([O-])ccc(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccccc6)c([O-])c45)c3[O-])c2)C(=O)C1/N=N/c1ccc(S(=O)(=O)O)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C38H28N10O13S3.3Na/c1-20-33(44-40-23-10-12-26(13-11-23)62(53,54)55)38(52)48(47-20)25-9-5-8-24(18-25)41-45-34-30(49)15-14-28(36(34)50)42-43-29-19-27(63(56,57)58)16-21-17-31(64(59,60)61)35(37(51)32(21)29)46-39-22-6-3-2-4-7-22;;;/h2-19,33,49-51H,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3/b43-42+,44-40+,45-41+,46-39+;;;
InChIKeyOUOXBRUBQVVMAO-PJZWQKGTSA-K
XLogP-2.07
TPSA363.84 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.85
LogP ≤ 5-2.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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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Related Compounds

sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate
CID 136917485
4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 136606797
(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
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
trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 102060012
(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98295031
2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 3017853
2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonic acid
CID 22843
disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 170840775
disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 101234625
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
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
CID 21124835

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=NN(c2cccc(/N=N/c3c([O-])ccc(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccccc6)c([O-])c45)c3[O-])c2)C(=O)C1/N=N/c1ccc(S(=O)(=O)O)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is OUOXBRUBQVVMAO-PJZWQKGTSA-K. The full InChI is InChI=1S/C38H28N10O13S3.3Na/c1-20-33(44-40-23-10-12-26(13-11-23)62(53,54)55)38(52)48(47-20)25-9-5-8-24(18-25)41-45-34-30(49)15-14-28(36(34)50)42-43-29-19-27(63(56,57)58)16-21-17-31(64(59,60)61)35(37(51)32(21)29)46-39-22-6-3-2-4-7-22;;;/h2-19,33,49-51H,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3/b43-42+,44-40+,45-41+,46-39+;;;.
What are the key properties of 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?
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 has a molecular weight of 994.85 g/mol, XLogP of -2.07, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102058857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).