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SRI 31215 TFA 1mg

CAT: 0628-A21775-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A21775-1Size:1 mg
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CAS Number
1832686-44-8

Chemical Information

Sri 31215 (tfa)
CAS Number1832686-44-8
PubChem CID102004307
IUPAC Name3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
Molecular FormulaC27H34F3N5O3
Molecular Weight533.6
Topological Polar Surface Area114
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity694
SMILES
CC1CN(C(=O)N(C1)C2=CC=CC(=C2)C(=N)N)CC3CCN(CC3)CC4=CC=CC=C4.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C25H33N5O.C2HF3O2/c1-19-15-29(25(31)30(16-19)23-9-5-8-22(14-23)24(26)27)18-21-10-12-28(13-11-21)17-20-6-3-2-4-7-20;3-2(4,5)1(6)7/h2-9,14,19,21H,10-13,15-18H2,1H3,(H3,26,27);(H,6,7)
InChIKey
QJFJKJLPPLYFJA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sri 31215 (tfa)
CAS: 1832686-44-8
CID: 102004307
Formula: C27H34F3N5O3
MW: 533.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight533.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass533.26137445
Monoisotopic Mass533.26137445
Topological Polar Surface Area114 Ų
Heavy Atom Count38
Formal Charge0
Complexity694
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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