chempirical

Salbutamol dimer

C26H40N2O5CAS 149222-15-1460.62 g/mol

Open in Covalent MOL file
HNOHNHOHOHHOHO
AlcoholPhenolSecondary amine

Properties

Molecular formula
C26H40N2O5
Molar mass
460.62 g/mol
Exact mass
460.2937 Da
logP
3.02Crippen estimate
Polar surface area
125.2 Ų
H-bond donors / acceptors
7 / 7
Rotatable bonds
9

Identifiers

CAS number
149222-15-1
SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CC2=C(C(=CC(=C2)C(CNC(C)(C)C)O)CO)O)O
InChIKey
YGTPUUFMIIQKAR-UHFFFAOYSA-N
InChI
InChI=1S/C26H40N2O5/c1-25(2,3)27-13-22(31)16-7-8-21(30)17(9-16)10-19-11-18(12-20(15-29)24(19)33)23(32)14-28-26(4,5)6/h7-9,11-12,22-23,27-33H,10,13-15H2,1-6H3

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Names and synonyms

1 names
  • 4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(5-(2-(tert-butylamino)-1-hydroxyethyl)-2-hydroxybenzyl)-6-(hydroxymethyl)phenol

Work with Salbutamol dimer

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

Salbutamol18559-94-978 % similar (-)-Salbutamol34391-04-378 % similar Levalbuterol hydrochloride50293-90-873 % similar Salbutamol sulfate51022-70-970 % similar Levalbuterol tartrate661464-94-463 % similar α1-[[(1,1-Dimethylethyl)amino]methyl]-4-(phenylmethoxy)-1,3-benzenedimethanol56796-66-852 % similar Terbutaline23031-25-648 % similar α1-[[(1,1-Dimethylethyl)(phenylmethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol24085-03-846 % similar

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

Elsewhere

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