4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid

C22H18N4O3S — CID 56639940

IUPAC4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCc1cccc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3N)cn2)c1
InChIInChI=1S/C22H18N4O3S/c1-14-5-4-6-15(11-14)19-10-9-16(13-24-19)25-26-20-12-21(30(27,28)29)17-7-2-3-8-18(17)22(20)23/h2-13H,23H2,1H3,(H,27,28,29)/b26-25+
InChIKeyGPXRJIVPLLVPFZ-OCEACIFDSA-N
MW418.48 g/mol
LogP5.45
Rot. Bonds4

About 4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid

4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 56639940) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID56639940
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCc1cccc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3N)cn2)c1
InChIInChI=1S/C22H18N4O3S/c1-14-5-4-6-15(11-14)19-10-9-16(13-24-19)25-26-20-12-21(30(27,28)29)17-7-2-3-8-18(17)22(20)23/h2-13H,23H2,1H3,(H,27,28,29)/b26-25+
InChIKeyGPXRJIVPLLVPFZ-OCEACIFDSA-N
XLogP5.45
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-amino-3-[[6-(3-formyl-5-methyl-4-propan-2-yloxyphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid
CID 158028622
sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate
CID 56639857
4-aminonaphthalene-1-sulfonic acid;4-amino-3-[(6-phenyl-3-pyridinyl)diazenyl]naphthalene-1-sulfonic acid;ethane;molecular iodine;6-phenylpyridin-3-amine;6-phenylpyridine-3-diazonium;triiodide;hydroiodide
CID 158582128
4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 2750502
4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-1-sulfonate
CID 139208471
4-amino-3-[[4-[(E)-2-phenylethenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 102244456
5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 136714793
disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 139595340
4-amino-3-[[6-(2,3-dimethylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-carbaldehyde
CID 160649818
4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136694696
4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 74089549
4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 142925572

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid (CID 56639940) is 4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid is Cc1cccc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3N)cn2)c1.
What is the InChIKey of 4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is GPXRJIVPLLVPFZ-OCEACIFDSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-14-5-4-6-15(11-14)19-10-9-16(13-24-19)25-26-20-12-21(30(27,28)29)17-7-2-3-8-18(17)22(20)23/h2-13H,23H2,1H3,(H,27,28,29)/b26-25+.
What are the key properties of 4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid?
4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 418.48 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 56639940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).