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THI0019

CAT: 1410-M39453-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M39453-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
THI0019
CAS Number
1378532-99-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
601.73
Molecular Formula
C29H35N3O7S2
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

Triazadodecanoic acid methyl ester
CAS Number1378532-99-0
PubChem CID67704761
IUPAC Namemethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate
Molecular FormulaC29H35N3O7S2
Molecular Weight601.7
XLogP4.7
Topological Polar Surface Area172
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Heavy Atom Count41
Formal Charge0
Complexity835
SMILES
CCCC[C@@H](COC(=O)N(CC1=CC=CS1)CC2=CC=CS2)NC(=O)N[C@@H](CC(=O)OC)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C29H35N3O7S2/c1-3-4-7-21(18-37-29(35)32(16-22-8-5-12-40-22)17-23-9-6-13-41-23)30-28(34)31-24(15-27(33)36-2)20-10-11-25-26(14-20)39-19-38-25/h5-6,8-14,21,24H,3-4,7,15-19H2,1-2H3,(H2,30,31,34)/t21-,24-/m0/s1
InChIKey
QWDGYRDMZTZEHQ-URXFXBBRSA-N
Chemical Structure
2D Structure
2D structure of Triazadodecanoic acid methyl ester
CAS: 1378532-99-0
CID: 67704761
Formula: C29H35N3O7S2
MW: 601.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight601.7
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Exact Mass601.19164281
Monoisotopic Mass601.19164281
Topological Polar Surface Area172 Ų
Heavy Atom Count41
Formal Charge0
Complexity835
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
556072THI0019

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