N1-(1H-Benzimidazol-2-ylmethyl)-N1-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-1,4...
C21H27N5
558447-26-0 Copyright (C) 2023 ACS
 26 29  0  0  1  0  0  0  0  0999 V2000
    4.6201    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    6.6685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3101    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    9.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352    6.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352    9.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    7.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    8.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6336    6.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6336    9.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9673    7.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9673    8.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  8  1  1  1  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <cas.rn>
558447-26-0

> <cas.index.name>
1,4-Butanediamine, N1-(1H-benzimidazol-2-ylmethyl)-N1-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-

> <molecular.formula>
C21H27N5

> <molecular.weight>
349.47

> <melting.point.experimental>
108-110 °C

> <boiling.point.predicted>
597.0±50.0 °C    Press: 760 Torr

> <density.predicted>
1.21±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
11.65±0.10    Most Acidic Temp: 25 °C

$$$$
