CAS 156077-56-4

1 2D Structure

2D Structure

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 Formula	C₁₂H₃₂Cl₄N₄O₃
Molecular Weight	422.2 g/mol
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	422.119902 g/mol
Monoisotopic Mass	420.122852 g/mol
Topological Polar Surface Area	100 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	209
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5

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