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

C48H52N6O5Zn — CID 159443411

IUPACbis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;zinc
SMILESC1CC1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CO.[Zn]
InChIInChI=1S/2C22H21N3O2.C3H6.CH4O.Zn/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;1-2-3-1;1-2;/h2*4-13,26-27H,2-3,14H2,1H3;1-3H2;2H,1H3;
InChIKeyUABUZQXLEUHMCY-UHFFFAOYSA-N
MW858.37 g/mol
LogP11.04
Rot. Bonds10

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

bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;zinc (PubChem CID 159443411) has the molecular formula C48H52N6O5Zn and a molecular weight of 858.37 g/mol. Its IUPAC name is bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;zinc.

Molecular Properties

Compound Namebis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;zinc
PubChem CID159443411
Molecular FormulaC48H52N6O5Zn
Molecular Weight858.37 g/mol
Exact Mass856.33
IUPAC Namebis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;zinc
SMILESC1CC1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CO.[Zn]
InChIInChI=1S/2C22H21N3O2.C3H6.CH4O.Zn/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;1-2-3-1;1-2;/h2*4-13,26-27H,2-3,14H2,1H3;1-3H2;2H,1H3;
InChIKeyUABUZQXLEUHMCY-UHFFFAOYSA-N
XLogP11.04
TPSA159.19 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.37
LogP ≤ 511.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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 bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;zinc?
The IUPAC name of bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;zinc (CID 159443411) is bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;zinc.
What is the SMILES notation for bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;zinc?
The canonical SMILES for bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;zinc is C1CC1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CO.[Zn].
What is the InChIKey of bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;zinc?
The InChIKey is UABUZQXLEUHMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H21N3O2.C3H6.CH4O.Zn/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;1-2-3-1;1-2;/h2*4-13,26-27H,2-3,14H2,1H3;1-3H2;2H,1H3;.
What are the key properties of bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;zinc?
bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;zinc has a molecular weight of 858.37 g/mol, XLogP of 11.04, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;zinc is sourced from PubChem (CID 159443411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).