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PTI-1 Hydrochloride

CAT: 0572-TRC-P839860-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P839860-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2748409-95-0
Synonyms
N,N-Diethyl-2-(1-pentyl-1H-indol-3-yl)-4-thiazolemethanamine Hydrochloride;
Hazard Statement
No Data Available
Smiles
CCCCCN1C=C(C2=NC(CN(CC)CC)=CS2)C3=CC=CC=C13.Cl
Molecular Formula
C21H29N3S • HCl
Molecular Weight
392
InChI
InChI=1S/C21H29N3S.ClH/c1-4-7-10-13-24-15-19(18-11-8-9-12-20(18)24)21-22-17(16-25-21)14-23(5-2)6-3;/h8-9,11-12,15-16H,4-7,10,13-14H2,1-3H3;1H
Additionnal Information
IUPAC name: N-ethyl-N-((2-(1-pentyl-1H-indol-3-yl)thiazol-4-yl)methyl)ethanamine hydrochloride
Shipping Conditions
Room Temperature

Chemical Information

PTI-1 (hydrochloride)
CAS Number2748409-95-0
PubChem CID137699633
IUPAC NameN-ethyl-N-[[2-(1-pentylindol-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine;hydrochloride
Molecular FormulaC21H30ClN3S
Molecular Weight392.0
Topological Polar Surface Area49.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count26
Formal Charge0
Complexity387
SMILES
CCCCCN1C=C(C2=CC=CC=C21)C3=NC(=CS3)CN(CC)CC.Cl
InChI
InChI=1S/C21H29N3S.ClH/c1-4-7-10-13-24-15-19(18-11-8-9-12-20(18)24)21-22-17(16-25-21)14-23(5-2)6-3;/h8-9,11-12,15-16H,4-7,10,13-14H2,1-3H3;1H
InChIKey
NPYOTZAJIONLKZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PTI-1 (hydrochloride)
CAS: 2748409-95-0
CID: 137699633
Formula: C21H30ClN3S
MW: 392.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass391.1848968
Monoisotopic Mass391.1848968
Topological Polar Surface Area49.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity387
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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