3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C23H20N6O8S2 — CID 135962518

IUPAC3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCOc1cc(/N=N/c2cccnc2)c(C)cc1/N=N/c1c(SOOO)cc2cc(S(=O)(=O)O)c(N)cc2c1O
InChIInChI=1S/C23H20N6O8S2/c1-12-6-18(19(35-2)10-17(12)27-26-14-4-3-5-25-11-14)28-29-22-20(38-37-36-31)7-13-8-21(39(32,33)34)16(24)9-15(13)23(22)30/h3-11,30-31H,24H2,1-2H3,(H,32,33,34)/b27-26+,29-28+
InChIKeyXLKSUNDFKZVWED-ZDXBJJIESA-N
MW572.58 g/mol
LogP6.35
Rot. Bonds9

About 3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135962518) has the molecular formula C23H20N6O8S2 and a molecular weight of 572.58 g/mol. Its IUPAC name is 3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID135962518
Molecular FormulaC23H20N6O8S2
Molecular Weight572.58 g/mol
Exact Mass572.08
IUPAC Name3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCOc1cc(/N=N/c2cccnc2)c(C)cc1/N=N/c1c(SOOO)cc2cc(S(=O)(=O)O)c(N)cc2c1O
InChIInChI=1S/C23H20N6O8S2/c1-12-6-18(19(35-2)10-17(12)27-26-14-4-3-5-25-11-14)28-29-22-20(38-37-36-31)7-13-8-21(39(32,33)34)16(24)9-15(13)23(22)30/h3-11,30-31H,24H2,1-2H3,(H,32,33,34)/b27-26+,29-28+
InChIKeyXLKSUNDFKZVWED-ZDXBJJIESA-N
XLogP6.35
TPSA210.87 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135962518) is 3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is COc1cc(/N=N/c2cccnc2)c(C)cc1/N=N/c1c(SOOO)cc2cc(S(=O)(=O)O)c(N)cc2c1O.
What is the InChIKey of 3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is XLKSUNDFKZVWED-ZDXBJJIESA-N. The full InChI is InChI=1S/C23H20N6O8S2/c1-12-6-18(19(35-2)10-17(12)27-26-14-4-3-5-25-11-14)28-29-22-20(38-37-36-31)7-13-8-21(39(32,33)34)16(24)9-15(13)23(22)30/h3-11,30-31H,24H2,1-2H3,(H,32,33,34)/b27-26+,29-28+.
What are the key properties of 3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 572.58 g/mol, XLogP of 6.35, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-hydroxy-6-[[2-methoxy-5-methyl-4-(pyridin-3-yldiazenyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).