This chemical is called Nifekalant hydrochloride, and it can also be named as Ms55. With the CAS number of 130656-51-8, its IUPAC name is 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione hydrochloride. Usually, the molecular formula of Nifekalant hydrochloride is C19H28ClN5O5 , and its formula weight is 441.91. In addition, the classification codes of this chemical are Anti-arrhythmia agents and Cardiovascular Agents.
Other characteristics of this chemical can be summarised as followings: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): 1.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.35; (7)ACD/KOC (pH 5.5): 1.13; (8)ACD/KOC (pH 7.4): 51.32; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 102.15 Å2; (15)Flash Point: 315.4 °C; (16)Enthalpy of Vaporization: 93.64 kJ/mol; (17)Boiling Point: 597.9 °C at 760 mmHg; (18)Vapour Pressure: 3.84E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(/C(=C\C(=O)N1C)NCCN(CCCc2ccc([N+]([O-])=O)cc2)CCO)C.Cl
(2)InChI: InChI=1/C19H27N5O5.ClH/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29;/h5-8,14,20,25H,3-4,9-13H2,1-2H3;1H
(3)InChIKey: YPVGGQKNWAKOPX-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C19H27N5O5.ClH/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29;/h5-8,14,20,25H,3-4,9-13H2,1-2H3;1H
(5)Std. InChIKey: YPVGGQKNWAKOPX-UHFFFAOYSA-N
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