7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid

C25H22N4O6S2 — CID 89047064

IUPAC7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)c2)c(C)c1
InChIInChI=1S/C25H22N4O6S2/c1-15-4-8-23(16(2)10-15)28-26-19-7-9-24(17(3)11-19)29-27-20-6-5-18-12-21(36(30,31)32)14-25(22(18)13-20)37(33,34)35/h4-14H,1-3H3,(H,30,31,32)(H,33,34,35)/b28-26+,29-27+
InChIKeyFKTXXMWDKPOAMF-TUUFZWAFSA-N
MW538.61 g/mol
LogP7.09
Rot. Bonds6

About 7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid

7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 89047064) has the molecular formula C25H22N4O6S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
PubChem CID89047064
Molecular FormulaC25H22N4O6S2
Molecular Weight538.61 g/mol
Exact Mass538.10
IUPAC Name7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)c2)c(C)c1
InChIInChI=1S/C25H22N4O6S2/c1-15-4-8-23(16(2)10-15)28-26-19-7-9-24(17(3)11-19)29-27-20-6-5-18-12-21(36(30,31)32)14-25(22(18)13-20)37(33,34)35/h4-14H,1-3H3,(H,30,31,32)(H,33,34,35)/b28-26+,29-27+
InChIKeyFKTXXMWDKPOAMF-TUUFZWAFSA-N
XLogP7.09
TPSA158.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 57.09
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'}

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Related Compounds

7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172
sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate
CID 23668789
CID 170845603
CID 170845603
7-[(2,4-dimethylphenyl)diazenyl]-5-methylnaphthalene-1-sulfonic acid
CID 123706103
CID 170840867
CID 170840867
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid
CID 18343815
CID 170841045
CID 170841045
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
7-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280027
4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 136606797
4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136863141

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The IUPAC name of 7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 89047064) is 7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The canonical SMILES for 7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid is Cc1ccc(/N=N/c2ccc(/N=N/c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)c2)c(C)c1.
What is the InChIKey of 7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The InChIKey is FKTXXMWDKPOAMF-TUUFZWAFSA-N. The full InChI is InChI=1S/C25H22N4O6S2/c1-15-4-8-23(16(2)10-15)28-26-19-7-9-24(17(3)11-19)29-27-20-6-5-18-12-21(36(30,31)32)14-25(22(18)13-20)37(33,34)35/h4-14H,1-3H3,(H,30,31,32)(H,33,34,35)/b28-26+,29-27+.
What are the key properties of 7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?
7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 538.61 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 89047064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).