3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C25H18N6O10S3 — CID 135962547

IUPAC3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4cccnc4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C25H18N6O10S3/c26-19-11-17-13(9-23(19)44(37,38)39)8-22(42-41-40-33)24(25(17)32)31-30-21-6-5-20(29-28-14-2-1-7-27-12-14)16-4-3-15(10-18(16)21)43(34,35)36/h1-12,32-33H,26H2,(H,34,35,36)(H,37,38,39)/b29-28+,31-30+
InChIKeyGWUSVRGYJDRIBE-DUJDKOHPSA-N
MW658.65 g/mol
LogP6.43
Rot. Bonds9

About 3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135962547) has the molecular formula C25H18N6O10S3 and a molecular weight of 658.65 g/mol. Its IUPAC name is 3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID135962547
Molecular FormulaC25H18N6O10S3
Molecular Weight658.65 g/mol
Exact Mass658.02
IUPAC Name3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4cccnc4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C25H18N6O10S3/c26-19-11-17-13(9-23(19)44(37,38)39)8-22(42-41-40-33)24(25(17)32)31-30-21-6-5-20(29-28-14-2-1-7-27-12-14)16-4-3-15(10-18(16)21)43(34,35)36/h1-12,32-33H,26H2,(H,34,35,36)(H,37,38,39)/b29-28+,31-30+
InChIKeyGWUSVRGYJDRIBE-DUJDKOHPSA-N
XLogP6.43
TPSA256.01 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.65
LogP ≤ 56.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-7-[[5-hydroxy-6-[(E)-3-quinolylazo]-7-sulfo-2-naphthyl]carbamoylamino]-3-[(E)-3-quinolylazo]naphthalene-2-sulfonic acid
CID 482997
3-[[4-[[1-[3-(Dimethylamino)propyl]-2-hydroxy-4-methyl-6-oxo-1-pyridin-3-ylpyridin-1-ium-3-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-6-[(2-hydroxy-4,5-dimethyl-6-oxo-1-pyridin-3-yl-3-pyridinyl)diazenyl]naphthalene-2-sulfonic acid
CID 136056728
6-Anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid
CID 57167407
6-Anilino-4-hydroxynaphthalene-2-sulfonic acid;pyridine-3-sulfonic acid
CID 88207768
2(2-Pyridylazo) chromotropic acid
CID 135673455
4-[5-Hydroxy-4-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid
CID 135722077
4-[5-Hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid
CID 135753770
3-Amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid
CID 135962486
3-Amino-5-hydroxy-6-[[4-(quinolin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962488
3-Amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid
CID 135962507
3-Amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962508
3-Amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962514

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135962547) is 3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4cccnc4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.
What is the InChIKey of 3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is GWUSVRGYJDRIBE-DUJDKOHPSA-N. The full InChI is InChI=1S/C25H18N6O10S3/c26-19-11-17-13(9-23(19)44(37,38)39)8-22(42-41-40-33)24(25(17)32)31-30-21-6-5-20(29-28-14-2-1-7-27-12-14)16-4-3-15(10-18(16)21)43(34,35)36/h1-12,32-33H,26H2,(H,34,35,36)(H,37,38,39)/b29-28+,31-30+.
What are the key properties of 3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 658.65 g/mol, XLogP of 6.43, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-hydroxy-6-[[4-(pyridin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).