5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid

C26H24ClN5O7S2 — CID 135714491

IUPAC5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
SMILESCc1ccc(C)c(/N=N/c2c(S(=O)(=O)O)cc3cc(C)c(/N=N/c4c(Cl)cc(C)cc4S(=O)(=O)O)c(N)c3c2O)c1
InChIInChI=1S/C26H24ClN5O7S2/c1-12-5-6-14(3)18(8-12)29-32-25-20(41(37,38)39)11-16-10-15(4)23(22(28)21(16)26(25)33)30-31-24-17(27)7-13(2)9-19(24)40(34,35)36/h5-11,33H,28H2,1-4H3,(H,34,35,36)(H,37,38,39)/b31-30+,32-29+
InChIKeyCDZAIMARHRVFRV-JUVFNHDTSA-N
MW618.09 g/mol
LogP7.34
Rot. Bonds6

About 5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid

5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid (PubChem CID 135714491) has the molecular formula C26H24ClN5O7S2 and a molecular weight of 618.09 g/mol. Its IUPAC name is 5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
PubChem CID135714491
Molecular FormulaC26H24ClN5O7S2
Molecular Weight618.09 g/mol
Exact Mass617.08
IUPAC Name5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
SMILESCc1ccc(C)c(/N=N/c2c(S(=O)(=O)O)cc3cc(C)c(/N=N/c4c(Cl)cc(C)cc4S(=O)(=O)O)c(N)c3c2O)c1
InChIInChI=1S/C26H24ClN5O7S2/c1-12-5-6-14(3)18(8-12)29-32-25-20(41(37,38)39)11-16-10-15(4)23(22(28)21(16)26(25)33)30-31-24-17(27)7-13(2)9-19(24)40(34,35)36/h5-11,33H,28H2,1-4H3,(H,34,35,36)(H,37,38,39)/b31-30+,32-29+
InChIKeyCDZAIMARHRVFRV-JUVFNHDTSA-N
XLogP7.34
TPSA204.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
The IUPAC name of 5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid (CID 135714491) is 5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
The canonical SMILES for 5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid is Cc1ccc(C)c(/N=N/c2c(S(=O)(=O)O)cc3cc(C)c(/N=N/c4c(Cl)cc(C)cc4S(=O)(=O)O)c(N)c3c2O)c1.
What is the InChIKey of 5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
The InChIKey is CDZAIMARHRVFRV-JUVFNHDTSA-N. The full InChI is InChI=1S/C26H24ClN5O7S2/c1-12-5-6-14(3)18(8-12)29-32-25-20(41(37,38)39)11-16-10-15(4)23(22(28)21(16)26(25)33)30-31-24-17(27)7-13(2)9-19(24)40(34,35)36/h5-11,33H,28H2,1-4H3,(H,34,35,36)(H,37,38,39)/b31-30+,32-29+.
What are the key properties of 5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid?
5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid has a molecular weight of 618.09 g/mol, XLogP of 7.34, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 135714491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).