7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium

C22H20ClF3N2O2+2 — CID 91448826

IUPAC7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium
SMILESCOc1cc(C)[nH+]c2c(C(F)(F)F)cccc12.COc1cc[nH+]c2cc(Cl)ccc12
InChIInChI=1S/C12H10F3NO.C10H8ClNO/c1-7-6-10(17-2)8-4-3-5-9(11(8)16-7)12(13,14)15;1-13-10-4-5-12-9-6-7(11)2-3-8(9)10/h3-6H,1-2H3;2-6H,1H3/p+2
InChIKeyQZGQRIYQEXVVQU-UHFFFAOYSA-P
MW436.86 g/mol
LogP5.31
Rot. Bonds2

About 7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium

7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium (PubChem CID 91448826) has the molecular formula C22H20ClF3N2O2+2 and a molecular weight of 436.86 g/mol. Its IUPAC name is 7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium.

Molecular Properties

Compound Name7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium
PubChem CID91448826
Molecular FormulaC22H20ClF3N2O2+2
Molecular Weight436.86 g/mol
Exact Mass436.12
IUPAC Name7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium
SMILESCOc1cc(C)[nH+]c2c(C(F)(F)F)cccc12.COc1cc[nH+]c2cc(Cl)ccc12
InChIInChI=1S/C12H10F3NO.C10H8ClNO/c1-7-6-10(17-2)8-4-3-5-9(11(8)16-7)12(13,14)15;1-13-10-4-5-12-9-6-7(11)2-3-8(9)10/h3-6H,1-2H3;2-6H,1H3/p+2
InChIKeyQZGQRIYQEXVVQU-UHFFFAOYSA-P
XLogP5.31
TPSA46.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.86
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-2-methoxy-N-(3-pyridyl)acridin-9-amine
CID 408350
7-Chloro-4-(2-(4-(3-piperidinopropoxy)phenyl)ethylamino)quinoline
CID 10873565
7-Chloro-4-(4-(3-piperidinopropoxy)phenylamino)quinoline
CID 10916261
3-[7-Chloro-3-(3,5-dimethylphenyl)-4-{2-[(2R)-piperidin-2-yl]ethoxy}quinolin-6-yl]phenol
CID 24951598
4-[7-Chloro-3-(3,5-dimethylphenyl)-4-{2-[(2R)-piperidin-2-yl]ethoxy}quinolin-6-yl]phenol
CID 24952323
{4-[7-Chloro-3-(3,5-dimethylphenyl)-4-{2-[(2R)-piperidin-2-yl]ethoxy}quinolin-6-yl]phenyl}methanol
CID 24952682
7-Chloro-3-(3,5-dimethylphenyl)-4-{2-[(2R)-piperidin-2-yl]ethoxy}-6-(pyridin-4-yl)quinoline
CID 24953027
7-Chloro-3-(3,5-dimethylphenyl)-6-(6-fluoropyridin-3-yl)-4-[2-(piperidin-2-yl)ethoxy]quinoline
CID 24953029
5-[7-Chloro-3-(3,5-dimethylphenyl)-4-{2-[(2R)-piperidin-2-yl]ethoxy}quinolin-6-yl]pyridin-2(1H)-one
CID 52936721
7-Chloro-3-(3,5-dimethylphenyl)-6-(6-methoxypyridin-3-yl)-4-{2-[(2r)-piperidin-2-yl]ethoxy}quinoline
CID 52936723
7-Chloro-6-(6-chloropyridin-3-yl)-3-(3,5-dimethylphenyl)-4-{2-[(2r)-piperidin-2-yl]ethoxy}quinoline
CID 52936724
3-[4-(3-Aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)-6-quinolinyl]phenol
CID 52936725

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium?
The IUPAC name of 7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium (CID 91448826) is 7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium.
What is the SMILES notation for 7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium?
The canonical SMILES for 7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium is COc1cc(C)[nH+]c2c(C(F)(F)F)cccc12.COc1cc[nH+]c2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium?
The InChIKey is QZGQRIYQEXVVQU-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H10F3NO.C10H8ClNO/c1-7-6-10(17-2)8-4-3-5-9(11(8)16-7)12(13,14)15;1-13-10-4-5-12-9-6-7(11)2-3-8(9)10/h3-6H,1-2H3;2-6H,1H3/p+2.
What are the key properties of 7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium?
7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium has a molecular weight of 436.86 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methoxyquinolin-1-ium;4-methoxy-2-methyl-8-(trifluoromethyl)quinolin-1-ium is sourced from PubChem (CID 91448826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).