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Olopatadine Impurity 46

CAT: 1299-RM-O162046-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-O162046-01Size:10 mg
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CAS Number
949141-21-3
Synonyms
2- (11- (3- (dimethylamino) propyl) -11-hydroxy-6,11-dihydrodibenzo[b, e]oxepin-2-yl) acetic acid
Molecular Formula
C21H25NO4
Molecular Weight
355.43
Target Alternative Name
Olopatadine
Product Name Synonym
2- (11- (3- (dimethylamino) propyl) -11-hydroxy-6,11-dihydrodibenzo[b, e]oxepin-2-yl) acetic acid

Chemical Information

2-(11-(3-(Dimethylamino)propyl)-11-hydroxy-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid
CAS Number949141-21-3
PubChem CID25022781
IUPAC Name2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
Molecular FormulaC21H25NO4
Molecular Weight355.4
XLogP0
Topological Polar Surface Area70
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity483
SMILES
CN(C)CCCC1(C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O)O
InChI
InChI=1S/C21H25NO4/c1-22(2)11-5-10-21(25)17-7-4-3-6-16(17)14-26-19-9-8-15(12-18(19)21)13-20(23)24/h3-4,6-9,12,25H,5,10-11,13-14H2,1-2H3,(H,23,24)
InChIKey
UUFGLFHAUFBCQT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(11-(3-(Dimethylamino)propyl)-11-hydroxy-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid
CAS: 949141-21-3
CID: 25022781
Formula: C21H25NO4
MW: 355.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.4
XLogP30
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass355.17835828
Monoisotopic Mass355.17835828
Topological Polar Surface Area70 Ų
Heavy Atom Count26
Formal Charge0
Complexity483
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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