3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid

C28H21N7O7S2 — CID 136855575

IUPAC3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
SMILESNc1ccc(O)cc1/N=N/c1ccc(/N=N/c2cc3cc(/N=N/c4ccccc4)c(S(=O)(=O)O)cc3cc2S(=O)(=O)O)cc1
InChIInChI=1S/C28H21N7O7S2/c29-23-11-10-22(36)16-24(23)33-31-20-6-8-21(9-7-20)32-35-26-13-17-12-25(34-30-19-4-2-1-3-5-19)27(43(37,38)39)14-18(17)15-28(26)44(40,41)42/h1-16,36H,29H2,(H,37,38,39)(H,40,41,42)/b33-31+,34-30+,35-32+
InChIKeyMPRPKAZFXDCVSY-QUIDAXOYSA-N
MW631.65 g/mol
LogP7.87
Rot. Bonds8

About 3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid

3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid (PubChem CID 136855575) has the molecular formula C28H21N7O7S2 and a molecular weight of 631.65 g/mol. Its IUPAC name is 3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
PubChem CID136855575
Molecular FormulaC28H21N7O7S2
Molecular Weight631.65 g/mol
Exact Mass631.09
IUPAC Name3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
SMILESNc1ccc(O)cc1/N=N/c1ccc(/N=N/c2cc3cc(/N=N/c4ccccc4)c(S(=O)(=O)O)cc3cc2S(=O)(=O)O)cc1
InChIInChI=1S/C28H21N7O7S2/c29-23-11-10-22(36)16-24(23)33-31-20-6-8-21(9-7-20)32-35-26-13-17-12-25(34-30-19-4-2-1-3-5-19)27(43(37,38)39)14-18(17)15-28(26)44(40,41)42/h1-16,36H,29H2,(H,37,38,39)(H,40,41,42)/b33-31+,34-30+,35-32+
InChIKeyMPRPKAZFXDCVSY-QUIDAXOYSA-N
XLogP7.87
TPSA229.15 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 137218994
5-hydroxy-2-phenyldiazenylbenzenesulfonamide
CID 137184602
2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid
CID 140963076
5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid
CID 136981116
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135848711
4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid
CID 11115006
CID 137221161
CID 137221161
2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid
CID 58820481
5-amino-4-hydroxy-6-[(4-nitrophenyl)diazenyl]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 136634817
7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 3544716

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The IUPAC name of 3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid (CID 136855575) is 3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid is Nc1ccc(O)cc1/N=N/c1ccc(/N=N/c2cc3cc(/N=N/c4ccccc4)c(S(=O)(=O)O)cc3cc2S(=O)(=O)O)cc1.
What is the InChIKey of 3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The InChIKey is MPRPKAZFXDCVSY-QUIDAXOYSA-N. The full InChI is InChI=1S/C28H21N7O7S2/c29-23-11-10-22(36)16-24(23)33-31-20-6-8-21(9-7-20)32-35-26-13-17-12-25(34-30-19-4-2-1-3-5-19)27(43(37,38)39)14-18(17)15-28(26)44(40,41)42/h1-16,36H,29H2,(H,37,38,39)(H,40,41,42)/b33-31+,34-30+,35-32+.
What are the key properties of 3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid?
3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid has a molecular weight of 631.65 g/mol, XLogP of 7.87, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136855575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).