Aripiprazole lauroxil
C36H51Cl2N3O4
1259305-29-7 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  45 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 16.9400 4.0011 0.0 0
M  V30 2 O 18.4800 4.0011 0.0 0
M  V30 3 C 19.2500 5.3347 0.0 0
M  V30 4 C 20.7900 5.3347 0.0 0
M  V30 5 O 18.4800 6.6684 0.0 0
M  V30 6 C 21.5600 6.6684 0.0 0
M  V30 7 C 23.1000 6.6684 0.0 0
M  V30 8 C 23.8700 8.0020 0.0 0
M  V30 9 C 25.4100 8.0020 0.0 0
M  V30 10 C 26.1800 9.3358 0.0 0
M  V30 11 C 27.7200 9.3358 0.0 0
M  V30 12 C 28.4900 10.6694 0.0 0
M  V30 13 C 30.0300 10.6694 0.0 0
M  V30 14 C 30.8000 12.0031 0.0 0
M  V30 15 C 32.3400 12.0031 0.0 0
M  V30 16 O 18.4800 1.3336 0.0 0
M  V30 17 O 11.5500 5.3347 0.0 0
M  V30 18 C 10.0100 5.3347 0.0 0
M  V30 19 C 9.2400 6.6684 0.0 0
M  V30 20 C 10.0100 8.0020 0.0 0
M  V30 21 C 9.2400 9.3358 0.0 0
M  V30 22 Cl 3.0800 12.0031 0.0 0
M  V30 23 Cl 0.0000 12.0031 0.0 0
M  V30 24 C 14.6300 2.6673 0.0 0
M  V30 25 N 16.1700 2.6673 0.0 0
M  V30 26 C 13.8600 1.3336 0.0 0
M  V30 27 C 13.8600 4.0011 0.0 0
M  V30 28 C 16.9400 1.3336 0.0 0
M  V30 29 C 12.3200 1.3336 0.0 0
M  V30 30 C 14.6300 0.0000 0.0 0
M  V30 31 C 12.3200 4.0011 0.0 0
M  V30 32 C 16.1700 0.0000 0.0 0
M  V30 33 C 11.5500 2.6673 0.0 0
M  V30 34 N 7.7000 9.3358 0.0 0
M  V30 35 C 6.9300 10.6694 0.0 0
M  V30 36 C 6.9300 8.0020 0.0 0
M  V30 37 C 5.3900 10.6694 0.0 0
M  V30 38 C 5.3900 8.0020 0.0 0
M  V30 39 N 4.6200 9.3358 0.0 0
M  V30 40 C 3.0800 9.3358 0.0 0
M  V30 41 C 2.3100 10.6694 0.0 0
M  V30 42 C 2.3100 8.0020 0.0 0
M  V30 43 C 0.7700 10.6694 0.0 0
M  V30 44 C 0.7700 8.0020 0.0 0
M  V30 45 C 0.0000 9.3358 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 25
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 2 3 5
M  V30 6 1 4 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 14 1 13 14
M  V30 15 1 14 15
M  V30 16 2 16 28
M  V30 17 1 17 18
M  V30 18 1 17 31
M  V30 19 1 18 19
M  V30 20 1 19 20
M  V30 21 1 20 21
M  V30 22 1 21 34
M  V30 23 1 22 41
M  V30 24 1 23 43
M  V30 25 1 24 25
M  V30 26 1 24 26
M  V30 27 2 24 27
M  V30 28 1 25 28
M  V30 29 2 26 29
M  V30 30 1 26 30
M  V30 31 1 27 31
M  V30 32 1 28 32
M  V30 33 1 29 33
M  V30 34 1 30 32
M  V30 35 2 31 33
M  V30 36 1 34 35
M  V30 37 1 34 36
M  V30 38 1 35 37
M  V30 39 1 36 38
M  V30 40 1 37 39
M  V30 41 1 38 39
M  V30 42 1 39 40
M  V30 43 2 40 41
M  V30 44 1 40 42
M  V30 45 1 41 43
M  V30 46 2 42 44
M  V30 47 2 43 45
M  V30 48 1 44 45
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
1259305-29-7

> <cas.index.name>
Dodecanoic acid, [7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-2-oxo-1(2H)-quinolinyl]methyl ester

> <molecular.formula>
C36H51Cl2N3O4

> <molecular.weight>
660.72

> <boiling.point.predicted>
781.7±60.0 °C    Press: 760 Torr

> <density.predicted>
1.153±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
7.67±0.10    Most Basic Temp: 25 °C

$$$$
