IUPAC name
N,N,N-trimethyl-3-{[methyl(10-{methyl[3-(trimethylazaniumyl)phenoxycarbonyl]amino}decyl)carbamoyl]oxy}anilinium
SMILES
CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
Compound class
Parasympathomimetics; Cholinergic Agents; Ophthalmologicals; Sensory Organs; Antiglaucoma Preparations and Miotics;
Therapeutic area
For the topical treatment of chronic open-angle glaucoma.
Common name
Demecarium
IUPAC name
N,N,N-trimethyl-3-{[methyl(10-{methyl[3-(trimethylazaniumyl)phenoxycarbonyl]amino}decyl)carbamoyl]oxy}anilinium
SMILES
CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
INCHI
InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2
FORMULA
C32H52N4O4
Common name
Demecarium
IUPAC name
N,N,N-trimethyl-3-{[methyl(10-{methyl[3-(trimethylazaniumyl)phenoxycarbonyl]amino}decyl)carbamoyl]oxy}anilinium
Molecular weight
556.780
clogP
-0.410
clogS
-8.765
HBond Acceptor
4
HBond Donor
0
Total Polar Surface Area
59.08
Number of Rings
2
Rotatable Bond
19
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00064 | N,N-dimethylmethanamine |
|
N(C)(C)C | 0.0371 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00081 | pentane |
|
CCCCC | 0.0316 |
| FDBF00086 | hexane |
|
CCCCCC | 0.0151 |
| FDBF02121 | phenyl N-methylcarbamate |
|
c1cc(ccc1)OC(=O)NC | 0.0045 |
| FDBF02123 | phenyl N,N-dimethylcarbamate |
|
O(C(=O)N(C)C)c1ccccc1 | 0.0010 |
| FDBF02124 | [3-(trimethyl-λ4-azanyl)phenyl] N-methylcarbamate |
|
c1(cc(ccc1)OC(=O)NC)[N](C)(C)C | 0.0003 |
| FDBF02125 | ethyl(methyl)carbamic acid |
|
O=C(O)N(C)CC | 0.0007 |
