2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid

C41H36N8O13S3 — CID 135962502

IUPAC2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid
SMILESCc1cc(/N=N/c2c(SOOO)cc3ccc(NCCS(=O)(=O)O)cc3c2O)c(OCC(O)CO)cc1/N=N/c1ccc(/N=N/c2ccc3ncccc3c2)c2cc(SOOO)ccc12
InChIInChI=1S/C41H36N8O13S3/c1-23-15-37(48-49-40-39(64-62-60-54)17-24-4-5-26(18-31(24)41(40)52)42-13-14-65(55,56)57)38(58-22-28(51)21-50)20-36(23)47-46-34-10-11-35(32-19-29(63-61-59-53)7-8-30(32)34)45-44-27-6-9-33-25(16-27)3-2-12-43-33/h2-12,15-20,28,42,50-54H,13-14,21-22H2,1H3,(H,55,56,57)/b45-44+,47-46+,49-48+
InChIKeyOSYFTOMIEDJMAQ-UGMCWTRRSA-N
MW944.98 g/mol
LogP10.69
Rot. Bonds20

About 2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid

2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid (PubChem CID 135962502) has the molecular formula C41H36N8O13S3 and a molecular weight of 944.98 g/mol. Its IUPAC name is 2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid
PubChem CID135962502
Molecular FormulaC41H36N8O13S3
Molecular Weight944.98 g/mol
Exact Mass944.16
IUPAC Name2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid
SMILESCc1cc(/N=N/c2c(SOOO)cc3ccc(NCCS(=O)(=O)O)cc3c2O)c(OCC(O)CO)cc1/N=N/c1ccc(/N=N/c2ccc3ncccc3c2)c2cc(SOOO)ccc12
InChIInChI=1S/C41H36N8O13S3/c1-23-15-37(48-49-40-39(64-62-60-54)17-24-4-5-26(18-31(24)41(40)52)42-13-14-65(55,56)57)38(58-22-28(51)21-50)20-36(23)47-46-34-10-11-35(32-19-29(63-61-59-53)7-8-30(32)34)45-44-27-6-9-33-25(16-27)3-2-12-43-33/h2-12,15-20,28,42,50-54H,13-14,21-22H2,1H3,(H,55,56,57)/b45-44+,47-46+,49-48+
InChIKeyOSYFTOMIEDJMAQ-UGMCWTRRSA-N
XLogP10.69
TPSA300.75 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500944.98
LogP ≤ 510.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid (CID 135962502) is 2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid is Cc1cc(/N=N/c2c(SOOO)cc3ccc(NCCS(=O)(=O)O)cc3c2O)c(OCC(O)CO)cc1/N=N/c1ccc(/N=N/c2ccc3ncccc3c2)c2cc(SOOO)ccc12.
What is the InChIKey of 2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid?
The InChIKey is OSYFTOMIEDJMAQ-UGMCWTRRSA-N. The full InChI is InChI=1S/C41H36N8O13S3/c1-23-15-37(48-49-40-39(64-62-60-54)17-24-4-5-26(18-31(24)41(40)52)42-13-14-65(55,56)57)38(58-22-28(51)21-50)20-36(23)47-46-34-10-11-35(32-19-29(63-61-59-53)7-8-30(32)34)45-44-27-6-9-33-25(16-27)3-2-12-43-33/h2-12,15-20,28,42,50-54H,13-14,21-22H2,1H3,(H,55,56,57)/b45-44+,47-46+,49-48+.
What are the key properties of 2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid?
2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid has a molecular weight of 944.98 g/mol, XLogP of 10.69, 20 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 135962502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).