3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C25H18N6O7S2 — CID 135962595

IUPAC3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccccc4)c4ncccc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C25H18N6O7S2/c26-18-13-17-14(12-22(18)40(34,35)36)11-21(39-38-37-33)24(25(17)32)31-29-19-8-9-20(23-16(19)7-4-10-27-23)30-28-15-5-2-1-3-6-15/h1-13,32-33H,26H2,(H,34,35,36)/b30-28+,31-29+
InChIKeyZLDKSNUNBFPABS-FUEWEDNTSA-N
MW578.59 g/mol
LogP7.18
Rot. Bonds8

About 3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135962595) has the molecular formula C25H18N6O7S2 and a molecular weight of 578.59 g/mol. Its IUPAC name is 3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID135962595
Molecular FormulaC25H18N6O7S2
Molecular Weight578.59 g/mol
Exact Mass578.07
IUPAC Name3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccccc4)c4ncccc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C25H18N6O7S2/c26-18-13-17-14(12-22(18)40(34,35)36)11-21(39-38-37-33)24(25(17)32)31-29-19-8-9-20(23-16(19)7-4-10-27-23)30-28-15-5-2-1-3-6-15/h1-13,32-33H,26H2,(H,34,35,36)/b30-28+,31-29+
InChIKeyZLDKSNUNBFPABS-FUEWEDNTSA-N
XLogP7.18
TPSA201.64 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.59
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135962595) is 3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccccc4)c4ncccc34)c(SOOO)cc2cc1S(=O)(=O)O.
What is the InChIKey of 3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is ZLDKSNUNBFPABS-FUEWEDNTSA-N. The full InChI is InChI=1S/C25H18N6O7S2/c26-18-13-17-14(12-22(18)40(34,35)36)11-21(39-38-37-33)24(25(17)32)31-29-19-8-9-20(23-16(19)7-4-10-27-23)30-28-15-5-2-1-3-6-15/h1-13,32-33H,26H2,(H,34,35,36)/b30-28+,31-29+.
What are the key properties of 3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 578.59 g/mol, XLogP of 7.18, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-hydroxy-6-[(8-phenyldiazenylquinolin-5-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).