4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid

C19H18N2O7S2 — CID 89345722

IUPAC4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc23)c(C)cc1C
InChIInChI=1S/C19H18N2O7S2/c1-11-6-12(2)19(28-3)10-17(11)20-21-18-9-15(30(25,26)27)7-13-4-5-14(8-16(13)18)29(22,23)24/h4-10H,1-3H3,(H,22,23,24)(H,25,26,27)/b21-20+
InChIKeyLMLXYCNDBIBIBJ-QZQOTICOSA-N
MW450.49 g/mol
LogP4.37
Rot. Bonds5

About 4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid

4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid (PubChem CID 89345722) has the molecular formula C19H18N2O7S2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid.

Molecular Properties

Compound Name4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid
PubChem CID89345722
Molecular FormulaC19H18N2O7S2
Molecular Weight450.49 g/mol
Exact Mass450.06
IUPAC Name4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc23)c(C)cc1C
InChIInChI=1S/C19H18N2O7S2/c1-11-6-12(2)19(28-3)10-17(11)20-21-18-9-15(30(25,26)27)7-13-4-5-14(8-16(13)18)29(22,23)24/h4-10H,1-3H3,(H,22,23,24)(H,25,26,27)/b21-20+
InChIKeyLMLXYCNDBIBIBJ-QZQOTICOSA-N
XLogP4.37
TPSA142.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136735939
CID 170841645
CID 170841645
8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137492596
CID 156592243
CID 156592243
4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137493023
sodium 6-hydroxy-5-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135421994
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 163479138
5-chloro-6-methylnaphthalene-2-sulfonic acid
CID 66519781
2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid
CID 143847770
trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate
CID 102269757

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid?
The IUPAC name of 4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid (CID 89345722) is 4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid.
What is the SMILES notation for 4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid?
The canonical SMILES for 4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid is COc1cc(/N=N/c2cc(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc23)c(C)cc1C.
What is the InChIKey of 4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid?
The InChIKey is LMLXYCNDBIBIBJ-QZQOTICOSA-N. The full InChI is InChI=1S/C19H18N2O7S2/c1-11-6-12(2)19(28-3)10-17(11)20-21-18-9-15(30(25,26)27)7-13-4-5-14(8-16(13)18)29(22,23)24/h4-10H,1-3H3,(H,22,23,24)(H,25,26,27)/b21-20+.
What are the key properties of 4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid?
4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid has a molecular weight of 450.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid is sourced from PubChem (CID 89345722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).