5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C25H19N3O9S2 — CID 136804152

IUPAC5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3C(=O)c3ccccc3)c(O)c12
InChIInChI=1S/C25H19N3O9S2/c1-14(29)26-20-13-17(38(32,33)34)11-16-12-21(39(35,36)37)23(25(31)22(16)20)28-27-19-10-6-5-9-18(19)24(30)15-7-3-2-4-8-15/h2-13,31H,1H3,(H,26,29)(H,32,33,34)(H,35,36,37)/b28-27+
InChIKeyRBWYGWIQSAUNNN-BYYHNAKLSA-N
MW569.57 g/mol
LogP4.64
Rot. Bonds7

About 5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136804152) has the molecular formula C25H19N3O9S2 and a molecular weight of 569.57 g/mol. Its IUPAC name is 5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID136804152
Molecular FormulaC25H19N3O9S2
Molecular Weight569.57 g/mol
Exact Mass569.06
IUPAC Name5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3C(=O)c3ccccc3)c(O)c12
InChIInChI=1S/C25H19N3O9S2/c1-14(29)26-20-13-17(38(32,33)34)11-16-12-21(39(35,36)37)23(25(31)22(16)20)28-27-19-10-6-5-9-18(19)24(30)15-7-3-2-4-8-15/h2-13,31H,1H3,(H,26,29)(H,32,33,34)(H,35,36,37)/b28-27+
InChIKeyRBWYGWIQSAUNNN-BYYHNAKLSA-N
XLogP4.64
TPSA199.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

3-[(5-amino-2-sulfophenyl)diazenyl]-5-benzamido-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135753287
(E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid
CID 136771305
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135755774
5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 158289425
2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane
CID 142166382
5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135730778
5-acetamido-4-hydroxy-3-[[6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165367110
5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper
CID 159320309
4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid
CID 165367348
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 136804152) is 5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3C(=O)c3ccccc3)c(O)c12.
What is the InChIKey of 5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is RBWYGWIQSAUNNN-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H19N3O9S2/c1-14(29)26-20-13-17(38(32,33)34)11-16-12-21(39(35,36)37)23(25(31)22(16)20)28-27-19-10-6-5-9-18(19)24(30)15-7-3-2-4-8-15/h2-13,31H,1H3,(H,26,29)(H,32,33,34)(H,35,36,37)/b28-27+.
What are the key properties of 5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 569.57 g/mol, XLogP of 4.64, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136804152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).