4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc

C30H37N3O2Zn — CID 20688261

IUPAC4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc
SMILESCCCCc1cc(N(CCCC)c2cc(CCCC)c3cccc(O)c3n2)nc2c(O)cccc12.[Zn]
InChIInChI=1S/C30H37N3O2.Zn/c1-4-7-12-21-19-27(31-29-23(21)14-10-16-25(29)34)33(18-9-6-3)28-20-22(13-8-5-2)24-15-11-17-26(35)30(24)32-28;/h10-11,14-17,19-20,34-35H,4-9,12-13,18H2,1-3H3;
InChIKeyBWBVSGOZMAWUAE-UHFFFAOYSA-N
MW537.04 g/mol
LogP7.82
Rot. Bonds11

About 4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc

4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc (PubChem CID 20688261) has the molecular formula C30H37N3O2Zn and a molecular weight of 537.04 g/mol. Its IUPAC name is 4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc.

Molecular Properties

Compound Name4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc
PubChem CID20688261
Molecular FormulaC30H37N3O2Zn
Molecular Weight537.04 g/mol
Exact Mass535.22
IUPAC Name4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc
SMILESCCCCc1cc(N(CCCC)c2cc(CCCC)c3cccc(O)c3n2)nc2c(O)cccc12.[Zn]
InChIInChI=1S/C30H37N3O2.Zn/c1-4-7-12-21-19-27(31-29-23(21)14-10-16-25(29)34)33(18-9-6-3)28-20-22(13-8-5-2)24-15-11-17-26(35)30(24)32-28;/h10-11,14-17,19-20,34-35H,4-9,12-13,18H2,1-3H3;
InChIKeyBWBVSGOZMAWUAE-UHFFFAOYSA-N
XLogP7.82
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc?
The IUPAC name of 4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc (CID 20688261) is 4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc.
What is the SMILES notation for 4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc?
The canonical SMILES for 4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc is CCCCc1cc(N(CCCC)c2cc(CCCC)c3cccc(O)c3n2)nc2c(O)cccc12.[Zn].
What is the InChIKey of 4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc?
The InChIKey is BWBVSGOZMAWUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2.Zn/c1-4-7-12-21-19-27(31-29-23(21)14-10-16-25(29)34)33(18-9-6-3)28-20-22(13-8-5-2)24-15-11-17-26(35)30(24)32-28;/h10-11,14-17,19-20,34-35H,4-9,12-13,18H2,1-3H3;.
What are the key properties of 4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc?
4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc has a molecular weight of 537.04 g/mol, XLogP of 7.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[butyl-(4-butyl-8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;zinc is sourced from PubChem (CID 20688261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).