Sign In Join Free

Products Information

1-(3-methylbutyl)-1H-benzimidazole-2-carbaldehyde
1-(3-methylbutyl)-1H-benzimidazole-2-carbaldehyde
ID: BP-11225
CAS:610275-03-1
Supplier:BroadPharm

Get a quote


SMILES:n1(c(nc2c1cccc2)C=O)CCC(C)C	
FORMULA: C13H16N2O
MASS: 216.2789
EXACT MASS: 216.1262631
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    2.0218     0.0000 
   C   3    1.2484     1.2497     0.0000 
   C   4    1.2487     2.0233     2.0212     0.0000 
   C   5    2.0218     1.2450     2.0185     1.2543     0.0000 
   C   6    1.2509     3.2350     2.2278     2.2256     3.2349     0.0000 
   C   7    2.2259     2.2281     1.2507     3.2333     3.2308     2.7190 
   O   8    3.3442     2.6112     2.1654     4.1641     3.8217     3.9643 
   C   9    2.1640     3.8252     2.6100     3.3428     4.1626     1.2491 
   C  10    2.2794     3.1980     3.2485     1.2435     2.1625     2.8197 
   C  11    3.2038     2.2794     3.2518     2.1676     1.2500     4.3548 
   C  12    3.2868     5.0637     3.8596     4.3586     5.3086     2.1334 
   C  13    4.3325     5.9103     4.6642     5.4848     6.3308     3.2880 
   C  14    3.6901     5.6579     4.5590     4.5150     5.6376     2.4398 
   C  15    3.3724     3.7246     4.1295     2.1613     2.4978     4.0559 
   C  16    3.7300     3.3742     4.1334     2.5000     2.1676     4.6854 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.2500     0.0000 
   C   9    2.4869     3.6795     0.0000 
   C  10    4.4295     5.4031     4.0607     0.0000 
   C  11    4.4324     4.8799     5.3662     2.4978     0.0000 
   C  12    3.6674     4.7972     1.2521     4.8500     6.4706     0.0000 
   C  13    4.1581     5.1039     2.1700     6.0670     7.5358     1.2502 
   C  14    4.6420     5.8413     2.1620     4.6814     6.6826     1.2473 
   C  15    5.3692     6.1969     5.2875     1.2500     2.1625     6.1000 
   C  16    5.3732     5.9797     5.8405     2.1613     1.2543     6.8097 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    2.1626     0.0000 
   C  15    7.3155     5.8984     0.0000 
   C  16    7.9687     6.7923     1.2435     0.0000 



ATOMIC CHARGES
   N   1   -0.3088021825
   N   2   -0.2236839462
   C   3    0.1867979581
   C   4    0.0789217719
   C   5    0.0987648710
   C   6    0.1075926802
   C   7    0.2709858057
   O   8   -0.2797785687
   C   9    0.0245321817
   C  10    0.0187601133
   C  11    0.0206251779
   C  12    0.0019311267
   C  13    0.0000643184
   C  14    0.0000643184
   C  15    0.0015811931
   C  16    0.0016431808


BOND ANGLES
   3    1    4  Car  Nar  Car    108.075
   3    1    6  Car  Nar   C3    126.088
   4    1    6  Car  Nar   C3    125.836
   3    2    5  Car  Nar  Car    108.015
   1    3    2  Nar  Car  Nar    108.059
   2    3    7  Nar  Car   C2    126.018
   1    3    7  Nar  Car   C2    125.923
   1    4    5  Nar  Car  Car    107.751
   1    4   10  Nar  Car  Car    132.309
   5    4   10  Car  Car  Car    119.940
   4    5   11  Car  Car  Car    119.887
   2    5    4  Nar  Car  Car    108.099
   2    5   11  Nar  Car  Car    132.015
   1    6    9  Nar   C3   C3    119.899
   3    7    8  Car   C2   O2    119.982
   6    9   12   C3   C3   C3    117.064
   4   10   15  Car  Car  Car    120.174
   5   11   16  Car  Car  Car    119.887
   9   12   13   C3   C3   C3    120.267
   9   12   14   C3   C3   C3    119.760
  13   12   14   C3   C3   C3    119.972
  10   15   16  Car  Car  Car    120.174
  11   16   15  Car  Car  Car    119.940


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