acetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc

C49H54N6O9Zn2 — CID 159291385

IUPACacetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc
SMILESCC(=O)O.CC(=O)O.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CO.[Zn].[Zn]
InChIInChI=1S/2C22H21N3O2.2C2H4O2.CH4O.2Zn/c2*1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20;2*1-2(3)4;1-2;;/h2*4-13,26-27H,2-3,14H2,1H3;2*1H3,(H,3,4);2H,1H3;;
InChIKeyGHZMZTQLDFYPMK-UHFFFAOYSA-N
MW1001.78 g/mol
LogP10.05
Rot. Bonds10

About acetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc

acetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc (PubChem CID 159291385) has the molecular formula C49H54N6O9Zn2 and a molecular weight of 1001.78 g/mol. Its IUPAC name is acetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc.

Molecular Properties

Compound Nameacetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc
PubChem CID159291385
Molecular FormulaC49H54N6O9Zn2
Molecular Weight1001.78 g/mol
Exact Mass998.25
IUPAC Nameacetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc
SMILESCC(=O)O.CC(=O)O.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CO.[Zn].[Zn]
InChIInChI=1S/2C22H21N3O2.2C2H4O2.CH4O.2Zn/c2*1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20;2*1-2(3)4;1-2;;/h2*4-13,26-27H,2-3,14H2,1H3;2*1H3,(H,3,4);2H,1H3;;
InChIKeyGHZMZTQLDFYPMK-UHFFFAOYSA-N
XLogP10.05
TPSA233.79 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001001.78
LogP ≤ 510.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc?
The IUPAC name of acetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc (CID 159291385) is acetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc.
What is the SMILES notation for acetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc?
The canonical SMILES for acetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc is CC(=O)O.CC(=O)O.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CO.[Zn].[Zn].
What is the InChIKey of acetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc?
The InChIKey is GHZMZTQLDFYPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H21N3O2.2C2H4O2.CH4O.2Zn/c2*1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20;2*1-2(3)4;1-2;;/h2*4-13,26-27H,2-3,14H2,1H3;2*1H3,(H,3,4);2H,1H3;;.
What are the key properties of acetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc?
acetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc has a molecular weight of 1001.78 g/mol, XLogP of 10.05, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;zinc is sourced from PubChem (CID 159291385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).