chempirical

1,4,7,10-Tetrabenzyl-1,4,7,10-tetraazacyclododecane

C36H44N4CAS 18084-64-5532.78 g/mol

Open in Covalent MOL file
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Tertiary amine

Properties

Molecular formula
C36H44N4
Molar mass
532.78 g/mol
Exact mass
532.3566 Da
Melting point
140–142 °C
logP
6.01Crippen estimate
Polar surface area
13.0 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
8

Identifiers

CAS number
18084-64-5
SMILES
c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1
InChIKey
VXOJKUWHCFFUCO-UHFFFAOYSA-N
InChI
InChI=1S/C36H44N4/c1-5-13-33(14-6-1)29-37-21-23-38(30-34-15-7-2-8-16-34)25-27-40(32-36-19-11-4-12-20-36)28-26-39(24-22-37)31-35-17-9-3-10-18-35/h1-20H,21-32H2

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

Names and synonyms

5 names
  • 1,4,7,10-Tetraazacyclododecane, 1,4,7,10-tetrakis(phenylmethyl)-
  • 1,4,7,10-Tetraazacyclododecane, 1,4,7,10-tetrabenzyl-
  • 1,4,7,10-Tetrakis(phenylmethyl)-1,4,7,10-tetraazacyclododecane
  • 1,4,7,10-Tetrakisbenzyl-1,4,7,10-tetraazacyclododecane
  • 1,4,7,10-Tetrabenzyl-1,4,7,10-tetrazacyclododecane

Work with 1,4,7,10-Tetrabenzyl-1,4,7,10-tetraazacyclododecane

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

Tribenzylamine620-40-678 % similar 1-Benzylpiperidine2905-56-876 % similar Hexahydro-1,3,5-tris(phenylmethyl)-1,3,5-triazine2547-66-270 % similar 2,2′-[(Phenylmethyl)imino]bis[ethanol]101-32-670 % similar 1-Benzylpiperazine2759-28-670 % similar 1-Methyl-4-(phenylmethyl)piperazine hydrochloride (1:1)374898-00-765 % similar 2-[Bis(phenylmethyl)amino]ethanol101-06-463 % similar N-Benzylbis(2-chloroethyl)amine hydrochloride10429-82-062 % similar

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

Elsewhere

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