CAS 341-88-8|2-heptyl-4-hydroxyquinolin-1-ium-1-olate|2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE|hoqno|2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE|2-(n-heptyl)-4-hydroxyquinoline N-oxide|2-Heptyl-4-hydroxyquinol...

General Information

Structure

Molecular Formula

C₁₆H₂₁NO₂

Molecular Mass

259.34344

Exact Mass

259.15722892

Charge

InChI

InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3

InChIKey

NZPACTGCRWDXCJ-UHFFFAOYSA-N

Canonic Smiles

CCCCCCCc1cc(O)c2c([n+]1[O-])cccc2

Isomeric Smiles

c1(O)cc([n+]([O-])c2ccccc12)CCCCCCC

Calculated Properties

JChem

LogD (pH = 7.4)

3.81

LogD (pH = 5.5)

3.83

Log P

3.83

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

8.70

Polar Surface Area

47.17

Polarizability

30.49

Molar Refractivity

77.99

LOG S

-5.04

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-heptyl-4-hydroxyquinolin-1-ium-1-olate

Synonyms

2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE2-(n-heptyl)-4-hydroxyquinoline N-oxide2-Heptyl-4-hydroxyquinoline-N-oxideHOQNO2-heptyl-4-hydroxyquinoline N-oxide2-heptyl-4-hydroxyquinoline N-oxideHQNO2-heptyl-4-quinolinol 1-oxide

IUPAC Traditional name

hoqno

Names and Identifiers

Registration numbers

PubChem SID

1609689769944438911533198

PubChem CID

1561

KNApSAcK Database

C00026381

BKMS React Database