potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane

C45H49BBrF6KN6O9S — CID 161133702

IUPACpotassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane
SMILESCC(=O)Oc1ccc2ncc(Br)cc2c1.FB(F)F.O=S(=O)(Oc1ccc2ncc(CN3CCOCC3)cc2c1)C(F)(F)F.Oc1ccc2ncc(CN3CCOCC3)cc2c1.[CH2-]N1CCOCC1.[K+]
InChIInChI=1S/C15H15F3N2O4S.C14H16N2O2.C11H8BrNO2.C5H10NO.BF3.K/c16-15(17,18)25(21,22)24-13-1-2-14-12(8-13)7-11(9-19-14)10-20-3-5-23-6-4-20;17-13-1-2-14-12(8-13)7-11(9-15-14)10-16-3-5-18-6-4-16;1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11;1-6-2-4-7-5-3-6;2-1(3)4;/h1-2,7-9H,3-6,10H2;1-2,7-9,17H,3-6,10H2;2-6H,1H3;1-5H2;;/q;;;-1;;+1
InChIKeyBSJOZQMBIHEYMB-UHFFFAOYSA-N
MW1093.79 g/mol
LogP4.98
Rot. Bonds7

About potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane

potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane (PubChem CID 161133702) has the molecular formula C45H49BBrF6KN6O9S and a molecular weight of 1093.79 g/mol. Its IUPAC name is potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane.

Molecular Properties

Compound Namepotassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane
PubChem CID161133702
Molecular FormulaC45H49BBrF6KN6O9S
Molecular Weight1093.79 g/mol
Exact Mass1092.21
IUPAC Namepotassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane
SMILESCC(=O)Oc1ccc2ncc(Br)cc2c1.FB(F)F.O=S(=O)(Oc1ccc2ncc(CN3CCOCC3)cc2c1)C(F)(F)F.Oc1ccc2ncc(CN3CCOCC3)cc2c1.[CH2-]N1CCOCC1.[K+]
InChIInChI=1S/C15H15F3N2O4S.C14H16N2O2.C11H8BrNO2.C5H10NO.BF3.K/c16-15(17,18)25(21,22)24-13-1-2-14-12(8-13)7-11(9-19-14)10-20-3-5-23-6-4-20;17-13-1-2-14-12(8-13)7-11(9-15-14)10-16-3-5-18-6-4-16;1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11;1-6-2-4-7-5-3-6;2-1(3)4;/h1-2,7-9H,3-6,10H2;1-2,7-9,17H,3-6,10H2;2-6H,1H3;1-5H2;;/q;;;-1;;+1
InChIKeyBSJOZQMBIHEYMB-UHFFFAOYSA-N
XLogP4.98
TPSA165.98 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.79
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane with MolForge

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Related Compounds

3-bromo-6-phenylmethoxyquinoline;methane;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 158313230
3-aminoquinolin-6-ol;N-benzyl-6-phenylmethoxyquinolin-3-amine;3-bromo-6-phenylmethoxyquinoline;tert-butyl 2-(6-hydroxyquinolin-3-yl)acetate;tert-butyl 2-[6-(trifluoromethylsulfonyloxy)quinolin-3-yl]acetate;phenylmethanamine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 158905235
3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 160827571
(3-Bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate
CID 161489314
(3-Bromoquinolin-6-yl) acetate;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)quinolin-6-ol;[3-(4,4-difluoropiperidin-1-yl)quinolin-6-yl] trifluoromethanesulfonate
CID 161732010
(3-Bromoquinolin-6-yl) acetate;morpholine;3-morpholin-4-ylquinolin-6-ol;(3-morpholin-4-ylquinolin-6-yl) trifluoromethanesulfonate
CID 161771249
[1-[2-(3,5-Difluorophenoxy)ethyl]-4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidin-4-yl]methanol;[4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 88100278
Potassium;3-bromo-6-phenylmethoxyquinoline;1-ethyl-4-methylpiperazine;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol
CID 157499905
Dipotassium;acetyl chloride;3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;hydride;methane;oxido formate;quinolin-6-ol;quinolin-6-yl acetate;tetrachloromethane
CID 159264255
Potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride
CID 161225315
3-Bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate
CID 161316712

Frequently Asked Questions

What is the IUPAC name of potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane?
The IUPAC name of potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane (CID 161133702) is potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane.
What is the SMILES notation for potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane?
The canonical SMILES for potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane is CC(=O)Oc1ccc2ncc(Br)cc2c1.FB(F)F.O=S(=O)(Oc1ccc2ncc(CN3CCOCC3)cc2c1)C(F)(F)F.Oc1ccc2ncc(CN3CCOCC3)cc2c1.[CH2-]N1CCOCC1.[K+].
What is the InChIKey of potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane?
The InChIKey is BSJOZQMBIHEYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4S.C14H16N2O2.C11H8BrNO2.C5H10NO.BF3.K/c16-15(17,18)25(21,22)24-13-1-2-14-12(8-13)7-11(9-19-14)10-20-3-5-23-6-4-20;17-13-1-2-14-12(8-13)7-11(9-15-14)10-16-3-5-18-6-4-16;1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11;1-6-2-4-7-5-3-6;2-1(3)4;/h1-2,7-9H,3-6,10H2;1-2,7-9,17H,3-6,10H2;2-6H,1H3;1-5H2;;/q;;;-1;;+1.
What are the key properties of potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane?
potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane has a molecular weight of 1093.79 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane is sourced from PubChem (CID 161133702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).