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Maropitant citrate anhydrous

CAT: 0013-GTR19211452-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211452-01Size:25 mg
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Description
Maropitant citrate anhydrous
CAS Number
862543-54-2
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
C (CC (O) =O) (CC (O) =O) (C (O) =O) O.C ([C@H]1[C@@H] (NCC2=C (OC) C=CC (C (C) (C) C) =C2) C3CCN1CC3) (C4=CC=CC=C4) C5=CC=CC=C5
Molecular Formula
C38H48N2O8
Molecular Weight
660.8
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

maropitant citrate anhydrous
CAS Number862543-54-2
PubChem CID11319809
IUPAC Name(2S,3S)-2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular FormulaC38H48N2O8
Molecular Weight660.8
Topological Polar Surface Area157
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count48
Formal Charge0
Complexity848
SMILES
CC(C)(C)C1=CC(=C(C=C1)OC)CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C32H40N2O.C6H8O7/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t30-,31-;/m0./s1
InChIKey
XDZPFSKCXRGRIO-PNXDLZEOSA-N
Chemical Structure
2D Structure
2D structure of maropitant citrate anhydrous
CAS: 862543-54-2
CID: 11319809
Formula: C38H48N2O8
MW: 660.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight660.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass660.34106649
Monoisotopic Mass660.34106649
Topological Polar Surface Area157 Ų
Heavy Atom Count48
Formal Charge0
Complexity848
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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