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

C36H26N6O10S3 — CID 135962545

IUPAC3-amino-5-hydroxy-6-[[4-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCc1cc(-c2ccc(/N=N/c3ccc(/N=N/c4c(SOOO)cc5cc(S(=O)(=O)O)c(N)cc5c4O)c4cc(S(=O)(=O)O)ccc34)cc2)nc2ccccc12
InChIInChI=1S/C36H26N6O10S3/c1-19-14-32(38-29-5-3-2-4-24(19)29)20-6-8-22(9-7-20)39-40-30-12-13-31(27-17-23(54(45,46)47)10-11-25(27)30)41-42-35-33(53-52-51-44)15-21-16-34(55(48,49)50)28(37)18-26(21)36(35)43/h2-18,43-44H,37H2,1H3,(H,45,46,47)(H,48,49,50)/b40-39+,42-41+
InChIKeyDTFBQUWKUZSIMF-HHKNSCEGSA-N
MW798.84 g/mol
LogP9.56
Rot. Bonds10

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

3-amino-5-hydroxy-6-[[4-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135962545) has the molecular formula C36H26N6O10S3 and a molecular weight of 798.84 g/mol. Its IUPAC name is 3-amino-5-hydroxy-6-[[4-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-5-hydroxy-6-[[4-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID135962545
Molecular FormulaC36H26N6O10S3
Molecular Weight798.84 g/mol
Exact Mass798.09
IUPAC Name3-amino-5-hydroxy-6-[[4-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCc1cc(-c2ccc(/N=N/c3ccc(/N=N/c4c(SOOO)cc5cc(S(=O)(=O)O)c(N)cc5c4O)c4cc(S(=O)(=O)O)ccc34)cc2)nc2ccccc12
InChIInChI=1S/C36H26N6O10S3/c1-19-14-32(38-29-5-3-2-4-24(19)29)20-6-8-22(9-7-20)39-40-30-12-13-31(27-17-23(54(45,46)47)10-11-25(27)30)41-42-35-33(53-52-51-44)15-21-16-34(55(48,49)50)28(37)18-26(21)36(35)43/h2-18,43-44H,37H2,1H3,(H,45,46,47)(H,48,49,50)/b40-39+,42-41+
InChIKeyDTFBQUWKUZSIMF-HHKNSCEGSA-N
XLogP9.56
TPSA256.01 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.84
LogP ≤ 59.56
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-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-5-hydroxy-6-[[4-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135962545) is 3-amino-5-hydroxy-6-[[4-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-5-hydroxy-6-[[4-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-5-hydroxy-6-[[4-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Cc1cc(-c2ccc(/N=N/c3ccc(/N=N/c4c(SOOO)cc5cc(S(=O)(=O)O)c(N)cc5c4O)c4cc(S(=O)(=O)O)ccc34)cc2)nc2ccccc12.
What is the InChIKey of 3-amino-5-hydroxy-6-[[4-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is DTFBQUWKUZSIMF-HHKNSCEGSA-N. The full InChI is InChI=1S/C36H26N6O10S3/c1-19-14-32(38-29-5-3-2-4-24(19)29)20-6-8-22(9-7-20)39-40-30-12-13-31(27-17-23(54(45,46)47)10-11-25(27)30)41-42-35-33(53-52-51-44)15-21-16-34(55(48,49)50)28(37)18-26(21)36(35)43/h2-18,43-44H,37H2,1H3,(H,45,46,47)(H,48,49,50)/b40-39+,42-41+.
What are the key properties of 3-amino-5-hydroxy-6-[[4-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
3-amino-5-hydroxy-6-[[4-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 798.84 g/mol, XLogP of 9.56, 10 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-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).