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

C29H20N6O10S3 — CID 135962603

IUPAC3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5ncccc5c4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C29H20N6O10S3/c30-22-14-20-16(12-27(22)48(41,42)43)11-26(46-45-44-37)28(29(20)36)35-34-25-8-7-24(19-5-4-18(13-21(19)25)47(38,39)40)33-32-17-3-6-23-15(10-17)2-1-9-31-23/h1-14,36-37H,30H2,(H,38,39,40)(H,41,42,43)/b33-32+,35-34+
InChIKeyHZUHMSNSPYOBNY-VPHDGDOJSA-N
MW708.71 g/mol
LogP7.58
Rot. Bonds9

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

3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135962603) has the molecular formula C29H20N6O10S3 and a molecular weight of 708.71 g/mol. Its IUPAC name is 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID135962603
Molecular FormulaC29H20N6O10S3
Molecular Weight708.71 g/mol
Exact Mass708.04
IUPAC Name3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5ncccc5c4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C29H20N6O10S3/c30-22-14-20-16(12-27(22)48(41,42)43)11-26(46-45-44-37)28(29(20)36)35-34-25-8-7-24(19-5-4-18(13-21(19)25)47(38,39)40)33-32-17-3-6-23-15(10-17)2-1-9-31-23/h1-14,36-37H,30H2,(H,38,39,40)(H,41,42,43)/b33-32+,35-34+
InChIKeyHZUHMSNSPYOBNY-VPHDGDOJSA-N
XLogP7.58
TPSA256.01 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.71
LogP ≤ 57.58
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135962603) is 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5ncccc5c4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.
What is the InChIKey of 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is HZUHMSNSPYOBNY-VPHDGDOJSA-N. The full InChI is InChI=1S/C29H20N6O10S3/c30-22-14-20-16(12-27(22)48(41,42)43)11-26(46-45-44-37)28(29(20)36)35-34-25-8-7-24(19-5-4-18(13-21(19)25)47(38,39)40)33-32-17-3-6-23-15(10-17)2-1-9-31-23/h1-14,36-37H,30H2,(H,38,39,40)(H,41,42,43)/b33-32+,35-34+.
What are the key properties of 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 708.71 g/mol, XLogP of 7.58, 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-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).