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Bedaquinoline impurity 12

CAT: 0013-GTR19280777-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19280777-01Size:10 mg
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Description
Bedaquinoline impurity 12 is an impurity of Bedaquinoline.
CAS Number
2924118-12-5
Smiles
[C@] ([C@@H] (C=1C (OC) =NC2=C (C1) C=C (Br) C=C2) C3=CC=CC=C3) (CCN (C) (C) =O) (O) C=4C5=C (C=CC4) C=CC=C5
Molecular Formula
C32H31BrN2O3
Molecular Weight
571.52
Notes
For research use only.

Chemical Information

(3S,4R)-4-(6-Bromo-2-methoxyquinolin-3-YL)-3-hydroxy-N,N-dimethyl-3-(naphthalen-1-YL)-4-phenylbutan-1-amine oxide
CAS Number2924118-12-5
PubChem CID175673675
IUPAC Name(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-N,N-dimethyl-3-naphthalen-1-yl-4-phenylbutan-1-amine oxide
Molecular FormulaC32H31BrN2O3
Molecular Weight571.5
XLogP6.7
Topological Polar Surface Area60.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity761
SMILES
C[N+](C)(CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O)[O-]
InChI
InChI=1S/C32H31BrN2O3/c1-35(2,37)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)38-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
InChIKey
BWHLHPPMVFJCDP-XLJNKUFUSA-N
Chemical Structure
2D Structure
2D structure of (3S,4R)-4-(6-Bromo-2-methoxyquinolin-3-YL)-3-hydroxy-N,N-dimethyl-3-(naphthalen-1-YL)-4-phenylbutan-1-amine oxide
CAS: 2924118-12-5
CID: 175673675
Formula: C32H31BrN2O3
MW: 571.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight571.5
XLogP36.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass570.15181
Monoisotopic Mass570.15181
Topological Polar Surface Area60.4 Ų
Heavy Atom Count38
Formal Charge0
Complexity761
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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