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Olopatadine nitroso-D6

CAT: 0572-TRC-O575003-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O575003-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1231979-85-3
Synonyms
(11Z)-11-[3-[Di(methyl-d3)amino]propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid
Hazard Statement
No Data Available
Smiles
[2H]C(N(C([2H])([2H])[2H])CC/C=C1C2=C(C=CC=C2)COC3=C/1C=C(CC(O)=O)C=C3)([2H])[2H]
Molecular Formula
C21H17D6NO3
Molecular Weight
343.46
InChI
InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-/i1D3,2D3
Additionnal Information
IUPAC name: (Z)-2-(11-(3-(bis(methyl-d3)amino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid
Shipping Conditions
Room Temperature

Chemical Information

2-[11-[3-[bis(trideuteriomethyl)amino]propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CAS Number1231979-85-3
PubChem CID71434283
IUPAC Name2-[11-[3-[bis(trideuteriomethyl)amino]propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
Molecular FormulaC21H23NO3
Molecular Weight343.4
XLogP1.5
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity488
SMILES
[2H]C([2H])([2H])N(CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O)C([2H])([2H])[2H]
InChI
InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/i1D3,2D3
InChIKey
JBIMVDZLSHOPLA-WFGJKAKNSA-N
Chemical Structure
2D Structure
2D structure of 2-[11-[3-[bis(trideuteriomethyl)amino]propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CAS: 1231979-85-3
CID: 71434283
Formula: C21H23NO3
MW: 343.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight343.4
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass343.20545407
Monoisotopic Mass343.20545407
Topological Polar Surface Area49.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity488
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CS-T-104030Olopatadine nitroso-D6
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HY-B0426AS2Olopatadine-d6 (hydrochloride)
CS-T-104031Olopatadine nitroso-D3
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CS-B-00340Olopatadine-d6 HCl
RM-O162052-01N-Nitroso-Desmethyl-Olopatadine
HY-W741222SN-Desmethyl Olopatadine-d6
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