3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C29H20N6O13S4 — CID 135962514

IUPAC3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4cnc5c(SOOO)cccc5c4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C29H20N6O13S4/c30-21-12-19-15(10-26(21)52(42,43)44)9-25(50-48-46-38)28(29(19)36)35-34-23-7-6-22(18-5-4-17(11-20(18)23)51(39,40)41)33-32-16-8-14-2-1-3-24(49-47-45-37)27(14)31-13-16/h1-13,36-38H,30H2,(H,39,40,41)(H,42,43,44)/b33-32+,35-34+
InChIKeyOCLJIUIBYVZWEB-VPHDGDOJSA-N
MW788.78 g/mol
LogP8.01
Rot. Bonds12

About 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135962514) has the molecular formula C29H20N6O13S4 and a molecular weight of 788.78 g/mol. Its IUPAC name is 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID135962514
Molecular FormulaC29H20N6O13S4
Molecular Weight788.78 g/mol
Exact Mass788.00
IUPAC Name3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4cnc5c(SOOO)cccc5c4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C29H20N6O13S4/c30-21-12-19-15(10-26(21)52(42,43)44)9-25(50-48-46-38)28(29(19)36)35-34-23-7-6-22(18-5-4-17(11-20(18)23)51(39,40)41)33-32-16-8-14-2-1-3-24(49-47-45-37)27(14)31-13-16/h1-13,36-38H,30H2,(H,39,40,41)(H,42,43,44)/b33-32+,35-34+
InChIKeyOCLJIUIBYVZWEB-VPHDGDOJSA-N
XLogP8.01
TPSA294.70 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500788.78
LogP ≤ 58.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 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) is 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4cnc5c(SOOO)cccc5c4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.
What is the InChIKey of 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is OCLJIUIBYVZWEB-VPHDGDOJSA-N. The full InChI is InChI=1S/C29H20N6O13S4/c30-21-12-19-15(10-26(21)52(42,43)44)9-25(50-48-46-38)28(29(19)36)35-34-23-7-6-22(18-5-4-17(11-20(18)23)51(39,40)41)33-32-16-8-14-2-1-3-24(49-47-45-37)27(14)31-13-16/h1-13,36-38H,30H2,(H,39,40,41)(H,42,43,44)/b33-32+,35-34+.
What are the key properties of 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 788.78 g/mol, XLogP of 8.01, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).