2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid

C28H22N6O4S — CID 140963076

IUPAC2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid
SMILESNc1ccc(Nc2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccccc5)cc4)ccc3c2)cc1S(=O)(=O)O
InChIInChI=1S/C28H22N6O4S/c29-25-14-12-23(17-27(25)39(36,37)38)30-22-11-13-24-18(16-22)6-15-26(28(24)35)34-33-21-9-7-20(8-10-21)32-31-19-4-2-1-3-5-19/h1-17,30,35H,29H2,(H,36,37,38)/b32-31+,34-33+
InChIKeyTWLUHNHHTMHOLG-HSBKYFPUSA-N
MW538.59 g/mol
LogP7.95
Rot. Bonds7

About 2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid

2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid (PubChem CID 140963076) has the molecular formula C28H22N6O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is 2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid
PubChem CID140963076
Molecular FormulaC28H22N6O4S
Molecular Weight538.59 g/mol
Exact Mass538.14
IUPAC Name2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid
SMILESNc1ccc(Nc2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccccc5)cc4)ccc3c2)cc1S(=O)(=O)O
InChIInChI=1S/C28H22N6O4S/c29-25-14-12-23(17-27(25)39(36,37)38)30-22-11-13-24-18(16-22)6-15-26(28(24)35)34-33-21-9-7-20(8-10-21)32-31-19-4-2-1-3-5-19/h1-17,30,35H,29H2,(H,36,37,38)/b32-31+,34-33+
InChIKeyTWLUHNHHTMHOLG-HSBKYFPUSA-N
XLogP7.95
TPSA162.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200909
8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 140963073
7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid
CID 137279954
3-[(4-aminophenyl)diazenyl]-6-anilino-4-hydroxynaphthalene-2-sulfonic acid
CID 136917514
4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137002037
2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 159093565
3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136606721
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid
CID 136606702
2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 137279928
7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136703371
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid (CID 140963076) is 2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid is Nc1ccc(Nc2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccccc5)cc4)ccc3c2)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid?
The InChIKey is TWLUHNHHTMHOLG-HSBKYFPUSA-N. The full InChI is InChI=1S/C28H22N6O4S/c29-25-14-12-23(17-27(25)39(36,37)38)30-22-11-13-24-18(16-22)6-15-26(28(24)35)34-33-21-9-7-20(8-10-21)32-31-19-4-2-1-3-5-19/h1-17,30,35H,29H2,(H,36,37,38)/b32-31+,34-33+.
What are the key properties of 2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid?
2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid has a molecular weight of 538.59 g/mol, XLogP of 7.95, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 140963076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).