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TR100

CAT: 0926-DVB16586-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-DVB16586-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1128165-86-5
Smiles
CCCCCCCCNC (=O) C (=CC1=C (N (C2=CC=CC=C21) CCCN (C) C) C) C#N
Molecular Formula
C26H38N4O
Molecular Weight
422.6 g/mol
Controlled
No

Chemical Information

TR100
CAS Number1128165-86-5
PubChem CID25224808
IUPAC Name(E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide
Molecular FormulaC26H38N4O
Molecular Weight422.6
XLogP5.8
Topological Polar Surface Area61.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count13
Heavy Atom Count31
Formal Charge0
Complexity620
SMILES
CCCCCCCCNC(=O)/C(=C/C1=C(N(C2=CC=CC=C21)CCCN(C)C)C)/C#N
InChI
InChI=1S/C26H38N4O/c1-5-6-7-8-9-12-16-28-26(31)22(20-27)19-24-21(2)30(18-13-17-29(3)4)25-15-11-10-14-23(24)25/h10-11,14-15,19H,5-9,12-13,16-18H2,1-4H3,(H,28,31)/b22-19+
InChIKey
XXRLIGWROLDOLS-ZBJSNUHESA-N
Chemical Structure
2D Structure
2D structure of TR100
CAS: 1128165-86-5
CID: 25224808
Formula: C26H38N4O
MW: 422.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.6
XLogP35.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count13
Exact Mass422.30456185
Monoisotopic Mass422.30456185
Topological Polar Surface Area61.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity620
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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