3-[[[(4-Chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-N-pentyl...
C23H31ClN4O3S
1379686-29-9 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 6.8145 6.6684 0.0 0
M  V30 2 C 7.5845 8.0020 0.0 0
M  V30 3 C 5.2745 6.6684 0.0 0
M  V30 4 C 7.5845 5.3347 0.0 0
M  V30 5 C 12.7403 9.6773 0.0 0
M  V30 6 N 14.1471 9.0509 0.0 0
M  V30 7 O 12.5794 11.2088 0.0 0
M  V30 8 C 15.3930 9.9560 0.0 0
M  V30 9 C 16.7999 9.3297 0.0 0
M  V30 10 C 18.0458 10.2349 0.0 0
M  V30 11 C 19.4528 9.6086 0.0 0
M  V30 12 C 20.6986 10.5136 0.0 0
M  V30 13 N 1.2459 10.2957 0.0 0 VAL=5
M  V30 14 O 1.0849 11.8273 0.0 0
M  V30 15 O 0.0000 9.3905 0.0 0
M  V30 16 Cl 4.5045 0.0000 0.0 0
M  V30 17 C 9.1245 8.0020 0.0 0
M  V30 18 C 10.0298 9.2479 0.0 0
M  V30 19 C 10.0298 6.7562 0.0 0
M  V30 20 N 11.4945 8.7720 0.0 0
M  V30 21 C 11.4945 7.2320 0.0 0
M  V30 22 C 4.5045 8.0020 0.0 0
M  V30 23 S 2.9730 8.1630 0.0 0
M  V30 24 C 5.1310 9.4090 0.0 0
M  V30 25 C 2.6528 9.6694 0.0 0
M  V30 26 C 3.9865 10.4394 0.0 0
M  V30 27 C 6.8145 4.0009 0.0 0
M  V30 28 C 7.5845 2.6673 0.0 0
M  V30 29 C 5.2745 4.0009 0.0 0
M  V30 30 C 6.8145 1.3336 0.0 0
M  V30 31 C 4.5045 2.6673 0.0 0
M  V30 32 C 5.2745 1.3336 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 17
M  V30 5 1 3 22
M  V30 6 1 4 27
M  V30 7 1 5 6
M  V30 8 2 5 7
M  V30 9 1 5 20
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 2 13 14
M  V30 16 2 13 15
M  V30 17 1 13 25
M  V30 18 1 16 32
M  V30 19 1 17 18
M  V30 20 1 17 19
M  V30 21 1 18 20
M  V30 22 1 19 21
M  V30 23 1 20 21
M  V30 24 1 22 23
M  V30 25 2 22 24
M  V30 26 1 23 25
M  V30 27 1 24 26
M  V30 28 2 25 26
M  V30 29 2 27 28
M  V30 30 1 27 29
M  V30 31 1 28 30
M  V30 32 2 29 31
M  V30 33 2 30 32
M  V30 34 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
1379686-29-9

> <cas.index.name>
1-Pyrrolidinecarboxamide, 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-N-pentyl-

> <molecular.formula>
C23H31ClN4O3S

> <molecular.weight>
479.04

> <boiling.point.predicted>
642.8±50.0 °C    Press: 760 Torr

> <density.predicted>
1.254±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
14.71±0.40    Most Acidic Temp: 25 °C

$$$$
