CAS 122555-91-3 | 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 1,4,7-tris(1,1-dimethylethyl) ester | CAS Number 122555-91-3

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122555-91-3 | 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 1,4,7-tris(1,1-dimethylethyl) ester

CAS No: 122555-91-3 Catalog No: AG0017G4 MDL No:MFCD05865261

Product Description

Catalog Number:

AG0017G4

Chemical Name:

1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 1,4,7-tris(1,1-dimethylethyl) ester

CAS Number:

122555-91-3

Molecular Formula:

C26H50N4O6

Molecular Weight:

514.6984

MDL Number:

MFCD05865261

IUPAC Name:

tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

InChI:

InChI=1S/C26H50N4O6/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9/h27H,10-20H2,1-9H3

InChI Key:

NMHVTLJFPDOJOD-UHFFFAOYSA-N

SMILES:

O=C(OC(C)(C)C)CN1CCN(CCNCCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C

Properties

Complexity:

665

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

514.373g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

514.708g/mol

Monoisotopic Mass:

514.373g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

101A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.4

Literature

Title	Journal
A quinazoline-derivative DOTA-type gallium(III) complex for targeting epidermal growth factor receptors: synthesis, characterisation and biological studies.	Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 20090201
A gadolinium triacetic monoamide DOTA derivative with a methanethiosulfonate anchor group. Relaxivity properties and conjugation with albumin and thiolated particles.	Contrast media & molecular imaging 20070101