8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid

C27H18AlN3O9S2 — CID 58249111

IUPAC8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc(O[Al](Oc2cccc3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12
InChIInChI=1S/2C9H7NO4S.C9H7NO.Al/c2*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*1-5,11H,(H,12,13,14);1-6,11H;/q;;;+3/p-3
InChIKeyWBHMNRYLWLDPBO-UHFFFAOYSA-K
MW619.57 g/mol
LogP4.35
Rot. Bonds8

About 8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid

8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid (PubChem CID 58249111) has the molecular formula C27H18AlN3O9S2 and a molecular weight of 619.57 g/mol. Its IUPAC name is 8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid.

Molecular Properties

Compound Name8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
PubChem CID58249111
Molecular FormulaC27H18AlN3O9S2
Molecular Weight619.57 g/mol
Exact Mass619.03
IUPAC Name8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc(O[Al](Oc2cccc3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12
InChIInChI=1S/2C9H7NO4S.C9H7NO.Al/c2*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*1-5,11H,(H,12,13,14);1-6,11H;/q;;;+3/p-3
InChIKeyWBHMNRYLWLDPBO-UHFFFAOYSA-K
XLogP4.35
TPSA175.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid with MolForge

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Related Compounds

Bis(5-sulfo-8-quinolinolato)manganese
CID 27456
Zinc(II), bis(5-sulfo-8-quinolinolato-N(sup 1),O(sup 8))-
CID 203457
Bis(5-sulfo-8-quinolinolato)cobalt
CID 204136
tri(quinolin-8-yloxy)(111In)indigane
CID 16682728
Iron(III)-8-hydroxyquinoline-5-sulfonate
CID 141196145
Tris(quinolin-8-olato-N1,O8)aluminium tris(hydrogen sulphate)
CID 56843317
Tris[(5-fluoroquinolin-8-yl)oxy]alumane
CID 58090173
Aluminium quinolin-8-olate--sulfuric acid (1/3/3)
CID 138397427
Bis(8-hydroxyquinoline-5-sulfonic acid);ZINC
CID 4019772
CID 16684839
CID 16684839
Ethanol;manganese(3+);tris(quinolin-8-olate)
CID 139054501
tris(8-hydroxyquinolinate)iron(III) ethanol solvate
CID 139055620

Frequently Asked Questions

What is the IUPAC name of 8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid?
The IUPAC name of 8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid (CID 58249111) is 8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid.
What is the SMILES notation for 8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid?
The canonical SMILES for 8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid is O=S(=O)(O)c1ccc(O[Al](Oc2cccc3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12.
What is the InChIKey of 8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid?
The InChIKey is WBHMNRYLWLDPBO-UHFFFAOYSA-K. The full InChI is InChI=1S/2C9H7NO4S.C9H7NO.Al/c2*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*1-5,11H,(H,12,13,14);1-6,11H;/q;;;+3/p-3.
What are the key properties of 8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid?
8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid has a molecular weight of 619.57 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid is sourced from PubChem (CID 58249111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).