5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid

C22H23N5O5S — CID 158289425

IUPAC5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
SMILESC/N=N/c1cc(C)c(/N=N/c2c(S(=O)(=O)O)cc3cc(C)cc(NC(C)=O)c3c2O)cc1C
InChIInChI=1S/C22H23N5O5S/c1-11-6-15-10-19(33(30,31)32)21(22(29)20(15)18(7-11)24-14(4)28)27-26-17-9-12(2)16(25-23-5)8-13(17)3/h6-10,29H,1-5H3,(H,24,28)(H,30,31,32)/b25-23+,27-26+
InChIKeyDHNMHACUEFVZND-OPIJNEHBSA-N
MW469.52 g/mol
LogP5.80
Rot. Bonds5

About 5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid

5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid (PubChem CID 158289425) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
PubChem CID158289425
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
SMILESC/N=N/c1cc(C)c(/N=N/c2c(S(=O)(=O)O)cc3cc(C)cc(NC(C)=O)c3c2O)cc1C
InChIInChI=1S/C22H23N5O5S/c1-11-6-15-10-19(33(30,31)32)21(22(29)20(15)18(7-11)24-14(4)28)27-26-17-9-12(2)16(25-23-5)8-13(17)3/h6-10,29H,1-5H3,(H,24,28)(H,30,31,32)/b25-23+,27-26+
InChIKeyDHNMHACUEFVZND-OPIJNEHBSA-N
XLogP5.80
TPSA153.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136804152
5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137294104
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136740113
5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper
CID 159320309
CID 137218003
CID 137218003
5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135730778
decasodium;5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);5-acetamido-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 159562055
5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid
CID 135854936
5-acetamido-4-hydroxy-3-[[6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165367110
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
Trypan Blue, Vetec(TM) reagent grade
CID 135442966

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
The IUPAC name of 5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid (CID 158289425) is 5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
The canonical SMILES for 5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid is C/N=N/c1cc(C)c(/N=N/c2c(S(=O)(=O)O)cc3cc(C)cc(NC(C)=O)c3c2O)cc1C.
What is the InChIKey of 5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
The InChIKey is DHNMHACUEFVZND-OPIJNEHBSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-11-6-15-10-19(33(30,31)32)21(22(29)20(15)18(7-11)24-14(4)28)27-26-17-9-12(2)16(25-23-5)8-13(17)3/h6-10,29H,1-5H3,(H,24,28)(H,30,31,32)/b25-23+,27-26+.
What are the key properties of 5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid has a molecular weight of 469.52 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 158289425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).