8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid

C27H20N4O6S2 — CID 122680887

IUPAC8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3ccccc3S(=O)(=O)O)c3ccccc23)c2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C27H20N4O6S2/c1-17-13-14-23(20-9-6-12-26(27(17)20)39(35,36)37)30-28-21-15-16-22(19-8-3-2-7-18(19)21)29-31-24-10-4-5-11-25(24)38(32,33)34/h2-16H,1H3,(H,32,33,34)(H,35,36,37)/b30-28+,31-29+
InChIKeyKINPHTAUTYMAAV-FUEWEDNTSA-N
MW560.61 g/mol
LogP7.63
Rot. Bonds6

About 8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid

8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 122680887) has the molecular formula C27H20N4O6S2 and a molecular weight of 560.61 g/mol. Its IUPAC name is 8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID122680887
Molecular FormulaC27H20N4O6S2
Molecular Weight560.61 g/mol
Exact Mass560.08
IUPAC Name8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3ccccc3S(=O)(=O)O)c3ccccc23)c2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C27H20N4O6S2/c1-17-13-14-23(20-9-6-12-26(27(17)20)39(35,36)37)30-28-21-15-16-22(19-8-3-2-7-18(19)21)29-31-24-10-4-5-11-25(24)38(32,33)34/h2-16H,1H3,(H,32,33,34)(H,35,36,37)/b30-28+,31-29+
InChIKeyKINPHTAUTYMAAV-FUEWEDNTSA-N
XLogP7.63
TPSA158.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 57.63
H-Bond Donors ≤ 52
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'}

Analyze 8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89165069
8-amino-5-[(4-aminonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
CID 148653145
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900
8-amino-5-[(3-methyl-4-phenyldiazenylphenyl)diazenyl]naphthalene-1-sulfonic acid;sulfur trioxide
CID 158523650
8-ethyl-5-methylnaphthalene-1-sulfonic acid
CID 168755774
5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 165363379
2-(methoxydiazenyl)benzenesulfonic acid
CID 88514603
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246
4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136694696
CID 137242223
CID 137242223
8-amino-5-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;8-benzyl-5-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]naphthalene-1-sulfonic acid;(4-methylnaphthalen-1-yl)-(4-phenyldiazenylnaphthalen-1-yl)diazene;8-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalen-1-amine;bis(8-methyl-5-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid);decakis(sulfur trioxide)
CID 161242841
4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136880360

Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid (CID 122680887) is 8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid is Cc1ccc(/N=N/c2ccc(/N=N/c3ccccc3S(=O)(=O)O)c3ccccc23)c2cccc(S(=O)(=O)O)c12.
What is the InChIKey of 8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is KINPHTAUTYMAAV-FUEWEDNTSA-N. The full InChI is InChI=1S/C27H20N4O6S2/c1-17-13-14-23(20-9-6-12-26(27(17)20)39(35,36)37)30-28-21-15-16-22(19-8-3-2-7-18(19)21)29-31-24-10-4-5-11-25(24)38(32,33)34/h2-16H,1H3,(H,32,33,34)(H,35,36,37)/b30-28+,31-29+.
What are the key properties of 8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid?
8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 560.61 g/mol, XLogP of 7.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 122680887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).