1,1′-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] hydrochloride (1:8)

C₂₈H₆₂Cl₈N₈CAS 155148-31-5794.46 g/mol

Open in Covalent MOL file

Secondary amine Tertiary amine

Properties

Molecular formula: C₂₈H₆₂Cl₈N₈
Molar mass: 794.46 g/mol
Exact mass: 790.2606 Da
logP: 3.79Crippen estimate
Polar surface area: 78.7 Å²
H-bond donors / acceptors: 6 / 8
Rotatable bonds: 4

Identifiers

CAS number

155148-31-5

SMILES

Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1

InChIKey

UEUPDYPUTTUXLJ-UHFFFAOYSA-N

InChI

InChI=1S/C28H54N8.8ClH/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;;;;;;;/h5-8,29-34H,1-4,9-26H2;8*1H

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

Names and synonyms

7 names

1,4,8,11-Tetraazacyclotetradecane, 1,1′-[1,4-phenylenebis(methylene)]bis-, hydrochloride (1:8)
1,4,8,11-Tetraazacyclotetradecane, 1,1′-[1,4-phenylenebis(methylene)]bis-, octahydrochloride
JM 3100
SID 791
AMD 3100
Plerixafore 8HCl
AMD 3100 octahydrochloride

Work with 1,1′-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] hydrochloride (1:8)

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

Plerixafor110078-46-189 % similar 4-Benzylpiperazine hydrochloride110475-31-571 % similar Benzylpiperazine dihydrochloride5321-63-171 % similar 1-[(4-Fluorophenyl)methyl]hexahydro-1H-1,4-diazepine76141-89-468 % similar 1-Benzylpiperazine2759-28-661 % similar 1-Benzylpiperidine2905-56-845 % similar 1-Piperonylpiperazine32231-06-445 % similar 1-(3-Fluorobenzyl)piperazine55513-19-444 % similar

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

Elsewhere

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