Molecule ID: 46878359

IUPAC Name: 2-(3,4-dihydroxyphenyl)ethyl-[4-(4-hydroxyphenyl)butan-2-yl]azanium;chloride

Description: The molecule is the hydrochloride salt of dobutamine. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used to increase the contractility of the heart in the management of acute heart failure. It has a role as a cardiotonic drug, a sympathomimetic agent and a beta-adrenergic agonist. It contains a dobutamine.

SMILES: CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl

SELFIES: [C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2].[Cl]

InChI: InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H

Molecular Properties:
- Polar Surface Area: 77.3 Ų
- LogP: nan