disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)

C24H20N6Na2O12S4 — CID 141147089

IUPACdisodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
SMILESNc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)O.Nc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C12H11N3O6S2.2Na/c2*13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18;;/h2*1-7H,13H2,(H,16,17,18)(H,19,20,21);;/q;;2*+1/p-2/b2*15-14+;;
InChIKeyMPOAAHDXCIUENZ-XNDFEMONSA-L
MW758.70 g/mol
LogP-2.32
Rot. Bonds8

About disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)

disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate) (PubChem CID 141147089) has the molecular formula C24H20N6Na2O12S4 and a molecular weight of 758.70 g/mol. Its IUPAC name is disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate).

Molecular Properties

Compound Namedisodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
PubChem CID141147089
Molecular FormulaC24H20N6Na2O12S4
Molecular Weight758.70 g/mol
Exact Mass757.98
IUPAC Namedisodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
SMILESNc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)O.Nc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C12H11N3O6S2.2Na/c2*13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18;;/h2*1-7H,13H2,(H,16,17,18)(H,19,20,21);;/q;;2*+1/p-2/b2*15-14+;;
InChIKeyMPOAAHDXCIUENZ-XNDFEMONSA-L
XLogP-2.32
TPSA324.62 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.70
LogP ≤ 5-2.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate
CID 100952539
sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 91666501
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate
CID 146870314
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 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 137193892
sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate
CID 45047073
4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid
CID 11115006
disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269739
sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 54599676

Frequently Asked Questions

What is the IUPAC name of disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)?
The IUPAC name of disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate) (CID 141147089) is disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate).
What is the SMILES notation for disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)?
The canonical SMILES for disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate) is Nc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)O.Nc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)?
The InChIKey is MPOAAHDXCIUENZ-XNDFEMONSA-L. The full InChI is InChI=1S/2C12H11N3O6S2.2Na/c2*13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18;;/h2*1-7H,13H2,(H,16,17,18)(H,19,20,21);;/q;;2*+1/p-2/b2*15-14+;;.
What are the key properties of disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)?
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate) has a molecular weight of 758.70 g/mol, XLogP of -2.32, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate) is sourced from PubChem (CID 141147089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).