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Also known as: 156077-56-4, Amy5918, Mfcd32898412, 3-(1,4,7,10-tetraaza-1-cyclododecyl)-1,2,4-butanetriol tetrahydrochloride, Ac-31771, Sy286646
Molecular Formula
C12H32Cl4N4O3
Molecular Weight
422.2  g/mol
InChI Key
FYFSGGAVTBSKBV-UHFFFAOYSA-N

CAS 156077-56-4
1 2D Structure

CAS 156077-56-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride
2.1.2 InChI
InChI=1S/C12H28N4O3.4ClH/c17-9-11(12(19)10-18)16-7-5-14-3-1-13-2-4-15-6-8-16;;;;/h11-15,17-19H,1-10H2;4*1H
2.1.3 InChI Key
FYFSGGAVTBSKBV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CNCCN(CCNCCN1)C(CO)C(CO)O.Cl.Cl.Cl.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 156077-56-4

2. Amy5918

3. Mfcd32898412

4. 3-(1,4,7,10-tetraaza-1-cyclododecyl)-1,2,4-butanetriol Tetrahydrochloride

5. Ac-31771

6. Sy286646

7. 3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride

8. 10-[(1rs,2sr)-2,3-dihydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecan . 4hcl

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 422.2 g/mol
Molecular Formula C12H32Cl4N4O3
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass422.119902 g/mol
Monoisotopic Mass420.122852 g/mol
Topological Polar Surface Area100 Ų
Heavy Atom Count23
Formal Charge0
Complexity209
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count5

BUILDING BLOCK

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