chempirical

Triethylenetetraminehexaacetic acid

C18H30N4O12CAS 869-52-3494.45 g/mol

Open in Covalent MOL file
OOHNNNOOHOOHOOHNOOHOHO
Carboxylic acidTertiary amine

Properties

Molecular formula
C18H30N4O12
Molar mass
494.45 g/mol
Exact mass
494.1860 Da
Melting point
222–224 °C (decomposes)
logP
-3.30Crippen estimate
Polar surface area
236.8 Ų
H-bond donors / acceptors
6 / 10
Rotatable bonds
21

Identifiers

CAS number
869-52-3
SMILES
O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIKey
RAEOEMDZDMCHJA-UHFFFAOYSA-N
InChI
InChI=1S/C18H30N4O12/c23-13(24)7-19(3-5-21(9-15(27)28)10-16(29)30)1-2-20(8-14(25)26)4-6-22(11-17(31)32)12-18(33)34/h1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)

Weigh it out

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

Names and synonyms

10 names
  • 3,6,9,12-Tetraazatetradecanedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-
  • Glycine, N,N′-ethylenebis[N-[2-[bis(carboxymethyl)amino]ethyl]-
  • Acetic acid, [ethylenebis[[(carboxymethyl)imino]ethylenenitrilo]]tetra-
  • 3,6,9,12-Tetrakis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioic acid
  • [Ethylenebis[[(carboxymethyl)imino]ethylenenitrilo]]tetraacetic acid
  • TTHA
  • Triethylenetetramine-N,N,N′,N′′,N′′′,N′′′-hexaacetic acid
  • (Triethylenetetraamino)hexaacetic acid
  • Triethylenetetramine hexaacetic acid
  • 2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid

Work with Triethylenetetraminehexaacetic acid

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

Pentetic acid67-43-6100 % similar Ethylenediaminetetraacetic acid60-00-494 % similar Dota (chelator)60239-18-194 % similar Diammonium edta20824-56-081 % similar Hydroxyethylethylenediaminetriacetic acid150-39-078 % similar Pdta1939-36-276 % similar Nitrilotriacetic acid139-13-974 % similar Hexamethylenediaminetetraacetic acid1633-00-773 % similar

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

Elsewhere

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