1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride

C31H44Cl2N2O — CID 45049763

IUPAC1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride
SMILESCCCCCCN(CCCCCC)CC(O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cc(C)cc12.Cl
InChIInChI=1S/C31H43ClN2O.ClH/c1-5-7-9-11-17-34(18-12-10-8-6-2)22-30(35)27-21-29(25-13-15-26(32)16-14-25)33-31-24(4)19-23(3)20-28(27)31;/h13-16,19-21,30,35H,5-12,17-18,22H2,1-4H3;1H
InChIKeyZXLORGIFLXZGIG-UHFFFAOYSA-N
MW531.61 g/mol
LogP9.09
Rot. Bonds14

About 1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride

1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride (PubChem CID 45049763) has the molecular formula C31H44Cl2N2O and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride
PubChem CID45049763
Molecular FormulaC31H44Cl2N2O
Molecular Weight531.61 g/mol
Exact Mass530.28
IUPAC Name1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride
SMILESCCCCCCN(CCCCCC)CC(O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cc(C)cc12.Cl
InChIInChI=1S/C31H43ClN2O.ClH/c1-5-7-9-11-17-34(18-12-10-8-6-2)22-30(35)27-21-29(25-13-15-26(32)16-14-25)33-31-24(4)19-23(3)20-28(27)31;/h13-16,19-21,30,35H,5-12,17-18,22H2,1-4H3;1H
InChIKeyZXLORGIFLXZGIG-UHFFFAOYSA-N
XLogP9.09
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride?
The IUPAC name of 1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride (CID 45049763) is 1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride?
The canonical SMILES for 1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride is CCCCCCN(CCCCCC)CC(O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cc(C)cc12.Cl.
What is the InChIKey of 1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride?
The InChIKey is ZXLORGIFLXZGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN2O.ClH/c1-5-7-9-11-17-34(18-12-10-8-6-2)22-30(35)27-21-29(25-13-15-26(32)16-14-25)33-31-24(4)19-23(3)20-28(27)31;/h13-16,19-21,30,35H,5-12,17-18,22H2,1-4H3;1H.
What are the key properties of 1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride?
1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride has a molecular weight of 531.61 g/mol, XLogP of 9.09, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol;hydrochloride is sourced from PubChem (CID 45049763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).