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N-[6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methylmethanaminium chloride

N-[6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methylmethanaminium chloride ID: BBC/419
CAS:92-32-0
Supplier:Aronis

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SMILES:c12cc(=[N+](C)C)ccc1cc1c(o2)cc(N(C)C)cc1.[Cl-]	
FORMULA: C17H19ClN2O
MASS: 302.7986
EXACT MASS: 302.1185909
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3549     0.0000 
   C   3    1.3166     2.3241     0.0000 
   O   4    1.3143     2.3003     2.2792     0.0000 
   C   5    2.3500     1.3701     2.6998     3.5468     0.0000 
   C   6    2.2625     3.4950     2.6177     1.3035     4.6125     0.0000 
   C   7    2.2647     3.5121     1.3060     2.6167     4.0058     2.2584 
   N   8    3.5392     2.3126     4.0032     4.6125     1.3035     5.7766 
   C   9    2.3205     2.7042     1.3527     3.5215     2.3439     3.9704 
   C  10    3.5097     4.6000     3.9896     2.3005     5.8292     1.3720 
   C  11    2.6114     3.9662     2.2625     2.2621     4.7967     1.3041 
   C  12    2.6951     2.3520     2.3376     4.0094     1.3542     4.7916 
   C  13    4.6169     5.8166     4.8112     3.5342     6.9667     2.3545 
   N  14    5.7795     6.9000     6.0802     4.6002     8.1163     3.5440 
   C  15    3.9749     5.3297     3.5040     3.5121     6.1260     2.3160 
   C  16    4.8042     6.1237     4.6167     4.0069     7.0947     2.7035 
  Cl  17    6.0164     4.7146     6.5179     6.9826     3.8200     8.2092 
   C  18    3.9950     2.6407     4.7836     4.7956     2.2585     6.0666 
   C  19    4.6126     3.5146     4.8036     5.7848     2.2625     6.8750 
   C  20    6.0747     7.0214     6.6251     4.7905     8.3272     4.0074 
   C  21    6.8752     8.0634     7.0095     5.7697     9.2251     4.6128 

              C   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    5.3092     0.0000 
   C   9    2.3005     3.5392     0.0000 
   C  10    3.5215     6.9126     5.3423     0.0000 
   C  11    1.3014     6.0679     3.4966     2.3304     0.0000 
   C  12    3.5293     2.3117     1.3510     6.1281     4.6002     0.0000 
   C  13    4.0110     8.1165     6.1306     1.3567     2.7096     7.0896 
   N  14    5.3108     9.2125     7.4110     2.3000     4.0094     8.3281 
   C  15    2.3003     7.4090     4.6000     2.7042     1.3635     5.8119 
   C  16    3.5356     8.3352     5.8190     2.3541     2.3543     6.9542 
  Cl  17    7.8235     2.5204     5.9270     9.2565     8.5791     4.6000 
   C  18    6.0592     1.3000     4.6024     7.0268     6.6064     3.5024 
   C  19    6.0824     1.3081     4.0046     8.0790     7.0023     2.6539 
   C  20    6.0659     9.3073     7.9777     2.6358     4.7922     8.7375 
   C  21    6.0788    10.3686     8.2969     3.5000     4.8072     9.3170 

              C  13      N  14      C  15      C  16     Cl  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   N  14    1.2999     0.0000 
   C  15    2.3505     3.5405     0.0000 
   C  16    1.3666     2.3145     1.3546     0.0000 
  Cl  17   10.5162    11.5463     9.9255    10.8204     0.0000 
   C  18    8.3195     9.3003     7.9698     8.7387     2.3002     0.0000 
   C  19    9.2292    10.3717     8.2998     9.3280     2.0559     2.2540 
   C  20    2.2564     1.3000     4.6069     3.5088    11.5031     9.2125 
   C  21    2.2583     1.3081     4.0002     2.6461    12.7486    10.5267 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20   10.5360     0.0000 
   C  21   11.4875     2.2540     0.0000 



ATOMIC CHARGES
   C   1    0.1511205028
   C   2    0.1061740339
   C   3    0.0350649803
   O   4   -0.4532495666
   C   5    0.2248801147
   C   6    0.1464381614
   C   7    0.0060681501
   N   8   -0.1770464112
   C   9    0.0091207251
   C  10    0.0519875187
   C  11    0.0347446345
   C  12    0.0689939059
   C  13    0.0509979098
   N  14   -0.3039859431
   C  15    0.0043017672
   C  16    0.0147202905
  Cl  17    0.0000000000
   C  18    0.4025979029
   C  19    0.4025979029
   C  20    0.1122367101
   C  21    0.1122367101


BOND ANGLES
   2    1    3  Car  Car  Car    120.906
   2    1    4  Car  Car   O2    119.031
   3    1    4  Car  Car   O2    120.063
   1    2    5  Car  Car  Car    119.174
   1    3    7  Car  Car  Car    119.429
   1    3    9  Car  Car  Car    120.753
   7    3    9  Car  Car  Car    119.818
   1    4    6  Car   O2  Car    119.599
   2    5    8  Car  Car   N2    119.742
   2    5   12  Car  Car  Car    119.391
   8    5   12   N2  Car  Car    120.867
   4    6   10   O2  Car  Car    118.576
   4    6   11   O2  Car  Car    120.338
  10    6   11  Car  Car  Car    121.086
   3    7   11  Car  Car  Car    120.393
   5    8   18  Car   N2   C3    120.338
   5    8   19  Car   N2   C3    120.073
  18    8   19   C3   N2   C3    119.589
   3    9   12  Car  Car  Car    119.676
   6   10   13  Car  Car  Car    119.277
   6   11   15  Car  Car  Car    120.485
   6   11    7  Car  Car  Car    120.178
   7   11   15  Car  Car  Car    119.337
   5   12    9  Car  Car  Car    120.100
  10   13   14  Car  Car  Npl    119.931
  10   13   16  Car  Car  Car    119.637
  14   13   16  Npl  Car  Car    120.432
  13   14   20  Car  Npl   C3    120.432
  13   14   21  Car  Npl   C3    119.979
  20   14   21   C3  Npl   C3    119.589
  11   15   16  Car  Car  Car    120.032
  13   16   15  Car  Car  Car    119.483


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    4    179.974
   7    3    1    2    179.974
   7    3    1    4      0.026
   9    3    1    2      0.026
   9    3    1    4    179.974
   6    4    1    2    179.974
   6    4    1    3      0.026
   8    5    2    1    179.974
  12    5    2    1      0.026
  10    6    4    1    179.974
  11    6    4    1      0.026
  11    7    3    1      0.026
  11    7    3    9    179.974
  18    8    5    2      0.026
  18    8    5   12    179.974
  19    8    5    2    179.974
  19    8    5   12      0.026
  12    9    3    1      0.026
  12    9    3    7    179.974
  13   10    6    4    179.974
  13   10    6   11      0.026
  15   11    6    4    179.974
  15   11    6   10      0.026
   7   11    6    4      0.026
   7   11    6   10    179.974
   5   12    9    3      0.026
  14   13   10    6    179.974
  16   13   10    6      0.026
  20   14   13   10      0.026
  20   14   13   16    179.974
  21   14   13   10    179.974
  21   14   13   16      0.026
  16   15   11    6      0.026
  16   15   11    7    179.974
  13   16   15   11      0.026
   6   11    7    3      0.026
  15   11    7    3    179.974
   9   12    5    2      0.026
   9   12    5    8    179.974
  15   16   13   10      0.026
  15   16   13   14    179.974