6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate

C36H41F3N2O5S2 — CID 86592902

IUPAC6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(OC)ccc3OC)cc21.CC1=CC(C)(C)Nc2ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C23H27NO2S.C13H14F3NO3S/c1-6-11-27-15-17-14-23(2,3)24-21-9-7-16(12-19(17)21)20-13-18(25-4)8-10-22(20)26-5;1-8-7-12(2,3)17-11-5-4-9(6-10(8)11)20-21(18,19)13(14,15)16/h6-10,12-14,24H,1,11,15H2,2-5H3;4-7,17H,1-3H3
InChIKeyFARDOBYXCVRBQB-UHFFFAOYSA-N
MW702.86 g/mol
LogP9.40
Rot. Bonds9

About 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate

6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate (PubChem CID 86592902) has the molecular formula C36H41F3N2O5S2 and a molecular weight of 702.86 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate
PubChem CID86592902
Molecular FormulaC36H41F3N2O5S2
Molecular Weight702.86 g/mol
Exact Mass702.24
IUPAC Name6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(OC)ccc3OC)cc21.CC1=CC(C)(C)Nc2ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C23H27NO2S.C13H14F3NO3S/c1-6-11-27-15-17-14-23(2,3)24-21-9-7-16(12-19(17)21)20-13-18(25-4)8-10-22(20)26-5;1-8-7-12(2,3)17-11-5-4-9(6-10(8)11)20-21(18,19)13(14,15)16/h6-10,12-14,24H,1,11,15H2,2-5H3;4-7,17H,1-3H3
InChIKeyFARDOBYXCVRBQB-UHFFFAOYSA-N
XLogP9.40
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate with MolForge

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Related Compounds

6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate
CID 86592913
6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
CID 10343495
6-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enoxymethyl)-1H-quinoline
CID 10314903
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] trifluoromethanesulfonate
CID 87667592
N-[2-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]ethyl]prop-2-en-1-amine
CID 10247176
6-(4-fluorophenyl)-2,2,4-trimethyl-1H-quinoline
CID 23433471
7-methoxy-2,2,4-trimethyl-1H-quinoline
CID 643478
2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline
CID 70527981
2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline
CID 174821422
2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline
CID 10367062
6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron
CID 67924358
[3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate
CID 22314923

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate (CID 86592902) is 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate is C=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(OC)ccc3OC)cc21.CC1=CC(C)(C)Nc2ccc(OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate?
The InChIKey is FARDOBYXCVRBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2S.C13H14F3NO3S/c1-6-11-27-15-17-14-23(2,3)24-21-9-7-16(12-19(17)21)20-13-18(25-4)8-10-22(20)26-5;1-8-7-12(2,3)17-11-5-4-9(6-10(8)11)20-21(18,19)13(14,15)16/h6-10,12-14,24H,1,11,15H2,2-5H3;4-7,17H,1-3H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate?
6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate has a molecular weight of 702.86 g/mol, XLogP of 9.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86592902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).