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NOTA Trihydrochloride Salt

CAT: 0572-TRC-N887450-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N887450-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
133256-65-2
Synonyms
1,4,7-Triazacyclononane-1,4,7-triacetic acid trihydrochloride; 1,4,7-Triazacyclononane-N,N',N''-triacetic acid trihydrochloride;
Hazard Statement
No Data Available
Smiles
O=C(CN1CCN(CCN(CC1)CC(O)=O)CC(O)=O)O.Cl.Cl.Cl
Molecular Formula
C12H21N3O6 • 3HCl
Molecular Weight
412.69
InChI
InChI=1S/C12H21N3O6.3ClH/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21;;;/h1-9H2,(H,16,17)(H,18,19)(H,20,21);3*1H
Additionnal Information
IUPAC name: 2,2',2''-(1,4,7-triazonane-1,4,7-triyl)triacetic acid trihydrochloride
Shipping Conditions
Room Temperature

Chemical Information

NOTA (trihydrochloride)
CAS Number133256-65-2
PubChem CID155487410
IUPAC Name2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride
Molecular FormulaC12H24Cl3N3O6
Molecular Weight412.7
Topological Polar Surface Area122
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity320
SMILES
C1CN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O.Cl.Cl.Cl
InChI
InChI=1S/C12H21N3O6.3ClH/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21;;;/h1-9H2,(H,16,17)(H,18,19)(H,20,21);3*1H
InChIKey
PDOAXUKFIYFVFO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of NOTA (trihydrochloride)
CAS: 133256-65-2
CID: 155487410
Formula: C12H24Cl3N3O6
MW: 412.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass411.073069
Monoisotopic Mass411.073069
Topological Polar Surface Area122 Ų
Heavy Atom Count24
Formal Charge0
Complexity320
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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