chempirical

Dota (chelator)

C16H28N4O8CAS 60239-18-1404.42 g/mol

Open in Covalent MOL file
OOHNNOOHNOOHNOHO
Carboxylic acidTertiary amine

Properties

Molecular formula
C16H28N4O8
Molar mass
404.42 g/mol
Exact mass
404.1907 Da
logP
-2.45Crippen estimate
Polar surface area
162.2 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
8

Identifiers

CAS number
60239-18-1
SMILES
O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey
WDLRUFUQRNWCPK-UHFFFAOYSA-N
InChI
InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid
  • 1,4,7,10-Tetraazacyclododecane-N,N′,N′′,N′′′-tetraacetic acid
  • DOTA
  • NSC 681107
  • Tetraxetan
  • 1,4,7,10-Tetra(carboxymethyl)-1,4,7,10-tetraazacyclododecane
  • 1,4,7,10-Tetraazacyclodecane-1,4,7,10-tetraacetic acid
  • 2-[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Work with Dota (chelator)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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