2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid

C23H18N4O9S3 — CID 89345714

IUPAC2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc23)cc1
InChIInChI=1S/C23H18N4O9S3/c1-14-2-4-15(5-3-14)24-25-20-9-10-21(19-12-16(37(28,29)30)6-8-18(19)20)26-27-22-13-17(38(31,32)33)7-11-23(22)39(34,35)36/h2-13H,1H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/b25-24+,27-26+
InChIKeyBGSCATZFYIELKR-JQRDNDPDSA-N
MW590.62 g/mol
LogP5.72
Rot. Bonds7

About 2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid

2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid (PubChem CID 89345714) has the molecular formula C23H18N4O9S3 and a molecular weight of 590.62 g/mol. Its IUPAC name is 2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
PubChem CID89345714
Molecular FormulaC23H18N4O9S3
Molecular Weight590.62 g/mol
Exact Mass590.02
IUPAC Name2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc23)cc1
InChIInChI=1S/C23H18N4O9S3/c1-14-2-4-15(5-3-14)24-25-20-9-10-21(19-12-16(37(28,29)30)6-8-18(19)20)26-27-22-13-17(38(31,32)33)7-11-23(22)39(34,35)36/h2-13H,1H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/b25-24+,27-26+
InChIKeyBGSCATZFYIELKR-JQRDNDPDSA-N
XLogP5.72
TPSA212.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.62
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 59248222
8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid
CID 130311482
5-[(2-methoxy-5-methylphenyl)diazenyl]-8-phenyldiazenylnaphthalene-2-sulfonic acid
CID 20569284
CID 170840867
CID 170840867
5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 88888496
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900
5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 157242167
4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 170961674
trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
CID 136735980
N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid
CID 136918683
2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89165069
1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid
CID 166935823

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid (CID 89345714) is 2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid is Cc1ccc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc23)cc1.
What is the InChIKey of 2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid?
The InChIKey is BGSCATZFYIELKR-JQRDNDPDSA-N. The full InChI is InChI=1S/C23H18N4O9S3/c1-14-2-4-15(5-3-14)24-25-20-9-10-21(19-12-16(37(28,29)30)6-8-18(19)20)26-27-22-13-17(38(31,32)33)7-11-23(22)39(34,35)36/h2-13H,1H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/b25-24+,27-26+.
What are the key properties of 2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid?
2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 590.62 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 89345714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).