8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C25H23N5O8S2 — CID 137492596

IUPAC8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCOc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3C)c3ccc(S(=O)(=O)O)cc23)c(OC)cc1N
InChIInChI=1S/C25H23N5O8S2/c1-14-10-15(39(31,32)33)5-7-20(14)27-28-21-8-9-22(18-11-16(40(34,35)36)4-6-17(18)21)29-30-23-13-24(37-2)19(26)12-25(23)38-3/h4-13H,26H2,1-3H3,(H,31,32,33)(H,34,35,36)/b28-27+,30-29+
InChIKeyRJXUKJKVBIVNSW-XOXGWFOHSA-N
MW585.62 g/mol
LogP6.07
Rot. Bonds8

About 8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 137492596) has the molecular formula C25H23N5O8S2 and a molecular weight of 585.62 g/mol. Its IUPAC name is 8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID137492596
Molecular FormulaC25H23N5O8S2
Molecular Weight585.62 g/mol
Exact Mass585.10
IUPAC Name8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCOc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3C)c3ccc(S(=O)(=O)O)cc23)c(OC)cc1N
InChIInChI=1S/C25H23N5O8S2/c1-14-10-15(39(31,32)33)5-7-20(14)27-28-21-8-9-22(18-11-16(40(34,35)36)4-6-17(18)21)29-30-23-13-24(37-2)19(26)12-25(23)38-3/h4-13H,26H2,1-3H3,(H,31,32,33)(H,34,35,36)/b28-27+,30-29+
InChIKeyRJXUKJKVBIVNSW-XOXGWFOHSA-N
XLogP6.07
TPSA202.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze 8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid with MolForge

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Related Compounds

4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137493023
5-[(2-methoxy-5-methylphenyl)diazenyl]-8-phenyldiazenylnaphthalene-2-sulfonic acid
CID 20569284
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900
4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 20764501
5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 88888496
4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid
CID 89345722
7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 137493180
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid
CID 19877100
disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate
CID 102503830
CID 170841645
CID 170841645

Frequently Asked Questions

What is the IUPAC name of 8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 137492596) is 8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is COc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3C)c3ccc(S(=O)(=O)O)cc23)c(OC)cc1N.
What is the InChIKey of 8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is RJXUKJKVBIVNSW-XOXGWFOHSA-N. The full InChI is InChI=1S/C25H23N5O8S2/c1-14-10-15(39(31,32)33)5-7-20(14)27-28-21-8-9-22(18-11-16(40(34,35)36)4-6-17(18)21)29-30-23-13-24(37-2)19(26)12-25(23)38-3/h4-13H,26H2,1-3H3,(H,31,32,33)(H,34,35,36)/b28-27+,30-29+.
What are the key properties of 8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 585.62 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 137492596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).