disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate

C24H18N4Na2O7S2 — CID 21343292

IUPACdisodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate
SMILESCc1cc(N)ccc1/N=N/c1ccc(C(=O)Nc2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c2)cc1.[Na+].[Na+]
InChIInChI=1S/C24H20N4O7S2.2Na/c1-14-10-17(25)5-9-22(14)28-27-18-6-2-15(3-7-18)24(29)26-19-8-4-16-11-20(36-35-34-30)13-23(21(16)12-19)37(31,32)33;;/h2-13,30H,25H2,1H3,(H,26,29)(H,31,32,33);;/q;2*+1/p-2/b28-27+;;
InChIKeyDFFYETSDTABKJI-JZYARHMISA-L
MW584.54 g/mol
LogP-1.46
Rot. Bonds8

About disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate

disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate (PubChem CID 21343292) has the molecular formula C24H18N4Na2O7S2 and a molecular weight of 584.54 g/mol. Its IUPAC name is disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namedisodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate
PubChem CID21343292
Molecular FormulaC24H18N4Na2O7S2
Molecular Weight584.54 g/mol
Exact Mass584.04
IUPAC Namedisodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate
SMILESCc1cc(N)ccc1/N=N/c1ccc(C(=O)Nc2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c2)cc1.[Na+].[Na+]
InChIInChI=1S/C24H20N4O7S2.2Na/c1-14-10-17(25)5-9-22(14)28-27-18-6-2-15(3-7-18)24(29)26-19-8-4-16-11-20(36-35-34-30)13-23(21(16)12-19)37(31,32)33;;/h2-13,30H,25H2,1H3,(H,26,29)(H,31,32,33);;/q;2*+1/p-2/b28-27+;;
InChIKeyDFFYETSDTABKJI-JZYARHMISA-L
XLogP-1.46
TPSA178.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate
CID 20679365
dodecasodium;4-amino-N-(5-hydroxy-6-methyl-7-oxidoperoxysulfanylnaphthalen-2-yl)benzamide;4-amino-N-methylbenzamide;4-hydroxy-N-methylbenzamide;tris(4-[[4-[[4-[(1-hydroxy-6-methyl-3-oxidoperoxysulfanylnaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-N-(4-oxidoperoxysulfanylphenyl)benzamide);6-[(4-hydroxyphenyl)diazenyl]-2-methyl-3-oxidoperoxysulfanylnaphthalen-1-ol;4-(methyldiazenyl)phenol;bis(7-[[4-[[2-methyl-4-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate)
CID 158388924
trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate
CID 6454997
CID 170845603
CID 170845603
trisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate
CID 161141509
sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 135422260
6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate
CID 58716207
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559
sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666463
sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate
CID 23668789
7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[[3-methyl-4-[[4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194789
CID 170843193
CID 170843193

Frequently Asked Questions

What is the IUPAC name of disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate?
The IUPAC name of disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate (CID 21343292) is disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate.
What is the SMILES notation for disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate?
The canonical SMILES for disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate is Cc1cc(N)ccc1/N=N/c1ccc(C(=O)Nc2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate?
The InChIKey is DFFYETSDTABKJI-JZYARHMISA-L. The full InChI is InChI=1S/C24H20N4O7S2.2Na/c1-14-10-17(25)5-9-22(14)28-27-18-6-2-15(3-7-18)24(29)26-19-8-4-16-11-20(36-35-34-30)13-23(21(16)12-19)37(31,32)33;;/h2-13,30H,25H2,1H3,(H,26,29)(H,31,32,33);;/q;2*+1/p-2/b28-27+;;.
What are the key properties of disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate?
disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate has a molecular weight of 584.54 g/mol, XLogP of -1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate is sourced from PubChem (CID 21343292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).