disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate

C32H26N10Na2O8S3 — CID 102060513

IUPACdisodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate
SMILES[H]/N=C1\C(/N=N/c2ccc(S(=O)(=O)c3ccc(/N=N/C4C(C)=NN(c5cccc(S(=O)(=O)[O-])c5)/C4=N/[H])cc3)cc2)C(C)=NN1c1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C32H28N10O8S3.2Na/c1-19-29(31(33)41(39-19)23-5-3-7-27(17-23)52(45,46)47)37-35-21-9-13-25(14-10-21)51(43,44)26-15-11-22(12-16-26)36-38-30-20(2)40-42(32(30)34)24-6-4-8-28(18-24)53(48,49)50;;/h3-18,29-30,33-34H,1-2H3,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b33-31+,34-32+,37-35+,38-36+;;
InChIKeyJQORLRNKCAPESM-DRLPDPRMSA-L
MW820.80 g/mol
LogP-1.01
Rot. Bonds10

About disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate

disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate (PubChem CID 102060513) has the molecular formula C32H26N10Na2O8S3 and a molecular weight of 820.80 g/mol. Its IUPAC name is disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate
PubChem CID102060513
Molecular FormulaC32H26N10Na2O8S3
Molecular Weight820.80 g/mol
Exact Mass820.09
IUPAC Namedisodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate
SMILES[H]/N=C1\C(/N=N/c2ccc(S(=O)(=O)c3ccc(/N=N/C4C(C)=NN(c5cccc(S(=O)(=O)[O-])c5)/C4=N/[H])cc3)cc2)C(C)=NN1c1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C32H28N10O8S3.2Na/c1-19-29(31(33)41(39-19)23-5-3-7-27(17-23)52(45,46)47)37-35-21-9-13-25(14-10-21)51(43,44)26-15-11-22(12-16-26)36-38-30-20(2)40-42(32(30)34)24-6-4-8-28(18-24)53(48,49)50;;/h3-18,29-30,33-34H,1-2H3,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b33-31+,34-32+,37-35+,38-36+;;
InChIKeyJQORLRNKCAPESM-DRLPDPRMSA-L
XLogP-1.01
TPSA276.88 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.80
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate with MolForge

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Related Compounds

diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
CID 72941701
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
CID 21124835
disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate
CID 22842
(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
calcium;azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 170841445
4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid
CID 11971418
calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
CID 3017757
2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonic acid
CID 22843
(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98219390
trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
CID 146678157
(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98295031
azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 6850851

Frequently Asked Questions

What is the IUPAC name of disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate?
The IUPAC name of disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate (CID 102060513) is disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate.
What is the SMILES notation for disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate?
The canonical SMILES for disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate is [H]/N=C1\C(/N=N/c2ccc(S(=O)(=O)c3ccc(/N=N/C4C(C)=NN(c5cccc(S(=O)(=O)[O-])c5)/C4=N/[H])cc3)cc2)C(C)=NN1c1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate?
The InChIKey is JQORLRNKCAPESM-DRLPDPRMSA-L. The full InChI is InChI=1S/C32H28N10O8S3.2Na/c1-19-29(31(33)41(39-19)23-5-3-7-27(17-23)52(45,46)47)37-35-21-9-13-25(14-10-21)51(43,44)26-15-11-22(12-16-26)36-38-30-20(2)40-42(32(30)34)24-6-4-8-28(18-24)53(48,49)50;;/h3-18,29-30,33-34H,1-2H3,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b33-31+,34-32+,37-35+,38-36+;;.
What are the key properties of disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate?
disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate has a molecular weight of 820.80 g/mol, XLogP of -1.01, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 102060513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).