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RA375

CAT: 0127-BUP13092-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13092-04Size:25 mg
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CAS Number
2649154-57-2
Synonyms
RA375
Purity
=98%
Smiles
O=C(CCl)N[C@H](C(N1C/C(C(/C(C1)=C/C2=CC=C([N+]([O-])=O)C=C2)=O)=C\C3=CC=C([N+]([O-])=O)C=C3)=O)CC4=CC=CC=C4

Chemical Information

CID 146681207
CAS Number2649154-57-2
PubChem CID146681207
IUPAC NameN-[(2S)-1-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-chloroacetamide
Molecular FormulaC30H25ClN4O7
Molecular Weight589.0
XLogP4.7
Topological Polar Surface Area158
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity1020
SMILES
C\1N(C/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)/C1=C/C3=CC=C(C=C3)[N+](=O)[O-])C(=O)[C@@H](NC(=O)CCl)CC4=CC=CC=C4
InChI
InChI=1S/C30H25ClN4O7/c31-17-28(36)32-27(16-20-4-2-1-3-5-20)30(38)33-18-23(14-21-6-10-25(11-7-21)34(39)40)29(37)24(19-33)15-22-8-12-26(13-9-22)35(41)42/h1-15,27H,16-19H2,(H,32,36)/b23-14+,24-15+/t27-/m0/s1
InChIKey
REFAVUFYPFWJGH-SWAPHQFDSA-N
Chemical Structure
2D Structure
2D structure of CID 146681207
CAS: 2649154-57-2
CID: 146681207
Formula: C30H25ClN4O7
MW: 589.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.0
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass588.1411768
Monoisotopic Mass588.1411768
Topological Polar Surface Area158 Ų
Heavy Atom Count42
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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