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GR 144053 Trihydrochloride

CAT: 0926-QYB33348-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-QYB33348-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1215333-48-4
Smiles
C1CN (CCC1N2CCN (CC2) C3=CC=C (C=C3) C (=N) N) CC (=O) O.Cl.Cl.Cl
Molecular Formula
C18H27N5O2• (HCl) 3
Molecular Weight
345.44 g/mol
Controlled
No

Chemical Information

GR 144053 trihydrochloride
CAS Number1215333-48-4
PubChem CID16759148
IUPAC Name2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride
Molecular FormulaC18H30Cl3N5O2
Molecular Weight454.8
Topological Polar Surface Area96.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity462
SMILES
C1CN(CCC1N2CCN(CC2)C3=CC=C(C=C3)C(=N)N)CC(=O)O.Cl.Cl.Cl
InChI
InChI=1S/C18H27N5O2.3ClH/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25;;;/h1-4,16H,5-13H2,(H3,19,20)(H,24,25);3*1H
InChIKey
YKRNPHOBDOUQTG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of GR 144053 trihydrochloride
CAS: 1215333-48-4
CID: 16759148
Formula: C18H30Cl3N5O2
MW: 454.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass453.146508
Monoisotopic Mass453.146508
Topological Polar Surface Area96.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity462
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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