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Molecule structure of Quinagolide hydrochloride (CAS NO.94424-50-7):
IUPAC Name: (3S,4aS,10aR)-3-(Diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline hydrochloride
Molecular Weight: 432.02026 [g/mol]
Molecular Formula: C20H34ClN3O3S
Flash Point: 279.8 °C
Enthalpy of Vaporization: 84.7 kJ/mol
Boiling Point: 539.1 °C at 760 mmHg
Vapour Pressure: 3.11E-12 mmHg at 25 °C
H-Bond Donor: 3
H-Bond Acceptor: 6
Rotatable Bond Count: 7
Tautomer Count: 9
Exact Mass: 431.20094
MonoIsotopic Mass: 431.20094
Topological Polar Surface Area: 72.9
Heavy Atom Count: 28
Canonical SMILES: CCCN1CC(CC2C1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)N(CC)CC.Cl
Isomeric SMILES: CCCN1C[C@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)N(CC)CC.Cl
InChI: InChI=1S/C20H33N3O3S.ClH/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24;/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3;1H/t16-,17+,19-;/m1./s1
InChIKey of Quinagolide hydrochloride (CAS NO.94424-50-7): DVLKVIJLALMCBQ-MSSRUXLCSA-N
Quinagolide hydrochloride (CAS NO.94424-50-7) is also named as Quinagolide HCl ; UNII-33474X943Y ; Sulfamide, N,N-diethyl-N'-(1,2,3,4,4a,5,10,10a-octahydro-6-hydroxy-1-propylbenzo(g)quinolin-3-yl)-, monohydrochloride, (3-alpha,4a-alpha,10a-beta)- .