2-[(1,3-Dimethylbutyl)amino]-5-(phenylamino)-2,5-cyclohexadiene-1,4-dione
C18H22N2O2
2754428-18-5 Copyright (C) 2025 ACS
 22 23  0  0  0  0  0  0  0  0999 V2000
    4.0010    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <cas.rn>
2754428-18-5

> <ca.index.name>
2,5-Cyclohexadiene-1,4-dione, 2-[(1,3-dimethylbutyl)amino]-5-(phenylamino)-

> <molecular.formula>
C18H22N2O2

> <smiles.canonical>
O=C1C=C(NC(C)CC(C)C)C(=O)C=C1NC=2C=CC=CC2

> <molecular.weight>
298.38

> <boiling.point.predicted>
442.226±45.00 °C    Press: 760.00 Torr

> <density.predicted>
1.127±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
0.607±0.20    Most Basic Temp: 25 °C

$$$$
