4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid

C19H13N3O12S3 — CID 136508499

IUPAC4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C19H13N3O12S3/c23-12-6-9(35(26,27)28)4-8-5-14(37(32,33)34)17(19(25)15(8)12)22-21-11-7-13(36(29,30)31)10-2-1-3-20-16(10)18(11)24/h1-7,23-25H,(H,26,27,28)(H,29,30,31)(H,32,33,34)/b22-21+
InChIKeyBVNZJUYSWJDBNK-QURGRASLSA-N
MW571.52 g/mol
LogP2.66
Rot. Bonds5

About 4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid

4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136508499) has the molecular formula C19H13N3O12S3 and a molecular weight of 571.52 g/mol. Its IUPAC name is 4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID136508499
Molecular FormulaC19H13N3O12S3
Molecular Weight571.52 g/mol
Exact Mass570.97
IUPAC Name4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C19H13N3O12S3/c23-12-6-9(35(26,27)28)4-8-5-14(37(32,33)34)17(19(25)15(8)12)22-21-11-7-13(36(29,30)31)10-2-1-3-20-16(10)18(11)24/h1-7,23-25H,(H,26,27,28)(H,29,30,31)(H,32,33,34)/b22-21+
InChIKeyBVNZJUYSWJDBNK-QURGRASLSA-N
XLogP2.66
TPSA261.41 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 52.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid (CID 136508499) is 4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is BVNZJUYSWJDBNK-QURGRASLSA-N. The full InChI is InChI=1S/C19H13N3O12S3/c23-12-6-9(35(26,27)28)4-8-5-14(37(32,33)34)17(19(25)15(8)12)22-21-11-7-13(36(29,30)31)10-2-1-3-20-16(10)18(11)24/h1-7,23-25H,(H,26,27,28)(H,29,30,31)(H,32,33,34)/b22-21+.
What are the key properties of 4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid?
4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 571.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136508499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).