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

C29H20N6O10S3 — CID 135962508

IUPAC3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5ncccc5c4)c4cc(SOOO)ccc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C29H20N6O10S3/c30-22-14-20-16(12-27(22)48(39,40)41)11-26(47-45-43-38)28(29(20)36)35-34-24-7-8-25(21-13-18(46-44-42-37)4-5-19(21)24)33-32-17-3-6-23-15(10-17)2-1-9-31-23/h1-14,36-38H,30H2,(H,39,40,41)/b33-32+,35-34+
InChIKeyZPBLMSZMQBBBJI-VPHDGDOJSA-N
MW708.71 g/mol
LogP8.76
Rot. Bonds11

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

3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135962508) 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)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID135962508
Molecular FormulaC29H20N6O10S3
Molecular Weight708.71 g/mol
Exact Mass708.04
IUPAC Name3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5ncccc5c4)c4cc(SOOO)ccc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C29H20N6O10S3/c30-22-14-20-16(12-27(22)48(39,40)41)11-26(47-45-43-38)28(29(20)36)35-34-24-7-8-25(21-13-18(46-44-42-37)4-5-19(21)24)33-32-17-3-6-23-15(10-17)2-1-9-31-23/h1-14,36-38H,30H2,(H,39,40,41)/b33-32+,35-34+
InChIKeyZPBLMSZMQBBBJI-VPHDGDOJSA-N
XLogP8.76
TPSA240.33 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.71
LogP ≤ 58.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135962508) is 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5ncccc5c4)c4cc(SOOO)ccc34)c(SOOO)cc2cc1S(=O)(=O)O.
What is the InChIKey of 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is ZPBLMSZMQBBBJI-VPHDGDOJSA-N. The full InChI is InChI=1S/C29H20N6O10S3/c30-22-14-20-16(12-27(22)48(39,40)41)11-26(47-45-43-38)28(29(20)36)35-34-24-7-8-25(21-13-18(46-44-42-37)4-5-19(21)24)33-32-17-3-6-23-15(10-17)2-1-9-31-23/h1-14,36-38H,30H2,(H,39,40,41)/b33-32+,35-34+.
What are the key properties of 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 708.71 g/mol, XLogP of 8.76, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).