2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid

C13H14N4O6S2 — CID 154220394

IUPAC2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid
SMILESCc1cc(N)ccc1/N=N/c1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O
InChIInChI=1S/C13H14N4O6S2/c1-7-4-8(14)2-3-10(7)16-17-11-6-12(24(18,19)20)9(15)5-13(11)25(21,22)23/h2-6H,14-15H2,1H3,(H,18,19,20)(H,21,22,23)/b17-16+
InChIKeyADCACFFFBUQPQD-WUKNDPDISA-N
MW386.41 g/mol
LogP2.07
Rot. Bonds4

About 2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid

2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid (PubChem CID 154220394) has the molecular formula C13H14N4O6S2 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid
PubChem CID154220394
Molecular FormulaC13H14N4O6S2
Molecular Weight386.41 g/mol
Exact Mass386.04
IUPAC Name2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid
SMILESCc1cc(N)ccc1/N=N/c1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O
InChIInChI=1S/C13H14N4O6S2/c1-7-4-8(14)2-3-10(7)16-17-11-6-12(24(18,19)20)9(15)5-13(11)25(21,22)23/h2-6H,14-15H2,1H3,(H,18,19,20)(H,21,22,23)/b17-16+
InChIKeyADCACFFFBUQPQD-WUKNDPDISA-N
XLogP2.07
TPSA185.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane
CID 144788097
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884
4-[(4-amino-2-methylphenyl)diazenyl]-3-methylaniline
CID 21443876
4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 20764501
5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid
CID 154320120
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900
6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 165341644
2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
CID 91548900
4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonamide
CID 175543778
3,6-diaminonaphthalene-2-sulfonic acid
CID 87527347
5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 165363379

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid (CID 154220394) is 2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid is Cc1cc(N)ccc1/N=N/c1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid?
The InChIKey is ADCACFFFBUQPQD-WUKNDPDISA-N. The full InChI is InChI=1S/C13H14N4O6S2/c1-7-4-8(14)2-3-10(7)16-17-11-6-12(24(18,19)20)9(15)5-13(11)25(21,22)23/h2-6H,14-15H2,1H3,(H,18,19,20)(H,21,22,23)/b17-16+.
What are the key properties of 2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid?
2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 386.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 154220394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).