|
3-Dipropylaminopyridine N-oxide |
|
|
|
ID: 6827 Supplier:SYNCHEM OHG SMILES:[n+]1(cc(N(CCC)CCC)ccc1)[O-] FORMULA: C11H18N2O
MASS: 194.2734
EXACT MASS: 194.1419132
INTERATOMIC DISTANCES
N 1 C 2 C 3 O 4 N 5 C 6
------------------------------------------------------------------
N 1 0.0000
C 2 0.8233 0.0000
C 3 1.4280 0.8250 0.0000
O 4 0.8250 1.4301 2.1835 0.0000
N 5 2.1833 1.4316 0.8254 2.8617 0.0000
C 6 0.8233 1.4250 1.6466 1.4259 2.4720 0.0000
C 7 1.6500 1.4280 0.8233 2.4750 1.4250 1.4280
C 8 1.4280 1.6466 1.4250 2.1807 2.1777 0.8250
C 9 2.4777 1.6544 1.4293 2.9821 0.8251 2.9734
C 10 3.3026 2.4793 2.1831 3.7887 1.4289 3.7790
C 11 2.8573 2.1846 1.4293 3.5982 0.8250 2.9699
C 12 3.5962 2.8605 2.1831 4.2905 1.4289 3.7763
C 13 3.7844 2.9794 2.8582 4.1353 2.1828 4.3650
C 14 4.2862 3.5982 2.8582 5.0208 2.1827 4.3603
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 0.8233 0.0000
C 9 2.1796 2.8543 0.0000
C 10 2.8539 3.5916 0.8250 0.0000
C 11 1.6447 2.4680 1.4291 1.6500 0.0000
C 12 2.4697 3.2930 1.6500 1.4289 0.8250 0.0000
C 13 3.5926 4.2832 1.4289 0.8250 2.4751 2.1827
C 14 2.9691 3.7728 2.4750 2.1827 1.4289 0.8250
C 13 C 14
----------------------
C 13 0.0000
C 14 2.8579 0.0000
ATOMIC CHARGES
N 1 -0.1508273371
C 2 0.3162304631
C 3 0.1201068868
O 4 -0.6186543749
N 5 -0.3026948015
C 6 0.3018251007
C 7 0.0271942523
C 8 0.0784506628
C 9 0.0909545795
C 10 0.0214179000
C 11 0.0909545795
C 12 0.0214179000
C 13 0.0018120945
C 14 0.0018120945
BOND ANGLES
2 3 7 Car Car Car 120.069
3 7 8 Car Car Car 119.863
11 5 9 C3 Npl C3 120.004
5 9 10 Npl C3 C3 119.992
3 5 9 Car Npl C3 119.995
5 9 10 Npl C3 C3 119.992
7 3 2 Car Car Car 120.069
3 2 1 Car Car Nar 120.069
9 5 11 C3 Npl C3 120.004
5 11 12 Npl C3 C3 119.994
3 5 11 Car Npl C3 120.001
5 11 12 Npl C3 C3 119.994
9 5 3 C3 Npl Car 119.995
5 3 7 Npl Car Car 119.611
5 3 2 Npl Car Car 120.321
11 5 3 C3 Npl Car 120.001
5 3 7 Npl Car Car 119.611
5 3 2 Npl Car Car 120.321
TORSION ANGLES
3 7 8 6 0.026
7 8 6 1 0.026
2 3 7 8 0.026
5 3 7 8 179.974
11 5 9 10 0.026
3 5 9 10 179.974
3 2 1 4 179.974
3 2 1 6 0.026
5 9 10 13 179.974
7 3 2 1 0.026
5 3 2 1 179.974
9 5 11 12 0.026
3 5 11 12 179.974
5 11 12 14 179.974
9 5 3 7 179.974
9 5 3 2 0.026
11 5 3 7 0.026
11 5 3 2 179.974
8 6 1 2 0.026
8 6 1 4 179.974
CHIRAL ATOMS
N 5 is chiral: counterclockwise
|