
 MLS000521446

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.0692   -0.1816    0.1799 C   0  0  0  0  0
    2.5980   -0.1208    0.1570 C   0  0  0  0  0
    3.2053   -1.2837    0.8869 C   0  0  0  0  0
    3.9340   -0.7989    1.9688 C   0  0  0  0  0
    4.6223   -1.6515    2.8193 C   0  0  0  0  0
    4.5700   -3.0284    2.5544 C   0  0  0  0  0
    3.8371   -3.5284    1.4562 C   0  0  0  0  0
    3.1377   -2.6443    0.6197 C   0  0  0  0  0
    3.7876   -4.9789    1.1299 C   0  0  0  0  0
    2.9663   -5.4585    0.3676 O   0  0  0  0  0
    4.8086   -5.6288    1.7363 O   0  0  0  0  0
    4.9089   -7.0105    1.3790 C   0  0  0  0  0
    3.8433    0.6064    2.0196 N   0  0  0  0  0
    3.1266    1.0477    1.0242 C   0  0  0  0  0
    2.8026    2.4542    0.7056 C   0  0  0  0  0
    3.7453    3.4081    0.7108 C   0  0  0  0  0
    3.4503    4.8340    0.4952 C   0  0  0  0  0
    2.6011    5.2644   -0.5330 C   0  0  0  0  0
    2.3455    6.6263   -0.7169 C   0  0  0  0  0
    2.9438    7.5711    0.1160 C   0  0  0  0  0
    3.8051    7.1606    1.1327 C   0  0  0  0  0
    4.0568    5.8005    1.3148 C   0  0  0  0  0
    4.8977    5.3936    2.3198 O   0  0  0  0  0
    4.4734    1.3414    3.1286 C   0  0  0  0  0
    3.1312   -0.0271   -1.2742 C   0  0  0  0  0
    0.6817   -0.1587    1.2052 H   0  0  0  0  0
    0.6961   -1.0961   -0.2949 H   0  0  0  0  0
    0.6296    0.6691   -0.3523 H   0  0  0  0  0
    5.2022   -1.3026    3.6682 H   0  0  0  0  0
    5.1064   -3.7144    3.2114 H   0  0  0  0  0
    2.5682   -3.0243   -0.2268 H   0  0  0  0  0
    5.7533   -7.4399    1.9249 H   0  0  0  0  0
    5.1028   -7.1112    0.3062 H   0  0  0  0  0
    3.9991   -7.5486    1.6622 H   0  0  0  0  0
    1.7708    2.6752    0.4460 H   0  0  0  0  0
    4.7882    3.2013    0.9404 H   0  0  0  0  0
    2.1342    4.5552   -1.2117 H   0  0  0  0  0
    1.6825    6.9536   -1.5152 H   0  0  0  0  0
    2.7412    8.6306   -0.0323 H   0  0  0  0  0
    4.2635    7.9136    1.7675 H   0  0  0  0  0
    5.2573    6.1891    2.7514 H   0  0  0  0  0
    4.0721    2.3551    3.1838 H   0  0  0  0  0
    5.5526    1.3710    2.9563 H   0  0  0  0  0
    4.2434    0.8397    4.0727 H   0  0  0  0  0
    4.2253    0.0474   -1.2928 H   0  0  0  0  0
    2.7375    0.8559   -1.7896 H   0  0  0  0  0
    2.8521   -0.9079   -1.8643 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 25  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 31  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
M  CHG  1  13   1
M  END

>  <Chemical Name>
MLS000521446

>  <PubChem CID>
11957215

>  <Formula>
C21H22NO3+

>  <Molecular Weight>
336.411000

>  <IUPAC Name>
methyl 2-[(E)-2-(2-hydroxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(C2=C(C=CC(=C2)C(=O)OC)[N+](=C1C=CC3=CC=CC=C3O)C)C

>  <Isomeric SMILES>
CC1(C2=C(C=CC(=C2)C(=O)OC)[N+](=C1/C=C/C3=CC=CC=C3O)C)C

>  <InChI Std. ID>
InChI=1S/C21H21NO3/c1-21(2)16-13-15(20(24)25-4)9-11-17(16)22(3)19(21)12-10-14-7-5-6-8-18(14)23/h5-13H,1-4H3/p+1

>  <InChI Key>
CRZMPBDMWJWPBA-UHFFFAOYSA-O

