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EC number: 277-146-9 | CAS number: 72968-71-9
Reference substances
- IUPAC name:
- methyl 4-cyano-5-[[5-cyano-2,6-bis[(3-methoxypropyl)amino]-4-methyl-3-pyridyl]azo]-3-methyl-2-thenoate
Inventory
- EC number:
- 277-146-9
- EC name:
- Methyl 4-cyano-5-[[5-cyano-2,6-bis[(3-methoxypropyl)amino]-4-methyl-3-pyridyl]azo]-3-methyl-2-thenoate
- CAS number:
- 72968-71-9
- CAS number:
- 72968-71-9
Synonyms
- Names:
- 2-Thiophenecarboxylic acid, 4-cyano-5-[[5-cyano-2,6-bis[ (3-methoxypropyl)amino]-4-methyl-3-pyridinyl]azo ]-3-methyl-, methyl ester
- 2-Thiophenecarboxylic acid, 4-cyano-5-[[5-cyano-2,6-bis[(3-methoxypropyl)amino]-4-methyl-3-pyridinyl]azo]-3-methyl-, methyl ester
- Identifier:
- IUPAC name
- Methyl 4-cyano-5-[[5-cyano-2,6-bis[(3-methoxypropyl)amino]-4-methyl-3-pyridyl]azo]-3-methyl-2-thenoate
- Identifier:
- IUPAC name
- methyl 4-cyano-5-[(E)-2-{5-cyano-2,6-bis[(3-methoxypropyl)amino]-4-methylpyridin-3-yl}diazen-1-yl]-3-methylthiophene-2-carboxylate
- Identifier:
- other: SMILES notation
- COCCCNc1nc(NCCCOC)c(C#N)c(C)c1\N=N\c1sc(C(=O)OC)c(C)c1C#N
- Identifier:
- other: InChl
- InChI=1S/C23H29N7O4S/c1-14-16(12-24)20(26-8-6-10-32-3)28-21(27-9-7-11-33-4)18(14)29-30-22-17(13-25)15(2)19(35-22)23(31)34-5/h6-11H2,1-5H3,(H2,26,27,28)/b30-29+ AuxInfo=1/1/N:33,34,32,26,35,29,23,28,22,30,24,19,9,18,4,17,5,16,3,14,15,2,6,20,10,27,21,13,12,11,7,31,25,8,1/rA:35SCCCCCOOCNNNNCCCCCCNNCCCOCNCCCOCCCC/rB:s1;s1;d-3;d-2s4;s3;d6;s6;s5;t9;s2;d+11;;d-13;s13;s12d+15;s14;s16d-17;s17;t19;s15;s21;s22;s23;s24;s25;s14;s27;s28;s29;s30;s31;s18;s4;s8;/rC:3.6049,-5.3172,0;2.7037,-6.5791,0;2.7037,-4.0555,0;1.2617,-4.5061,0;1.2617,-6.0383,0;3.1543,-2.6137,0;4.6865,-2.2531,0;2.1629,-1.442,0;0,-6.9395,0;.1803,-8.4717,0;3.1543,-8.0209,0;4.6865,-8.2914,0;7.1197,-11.5358,0;6.1283,-12.7073,0;6.669,-10.0938,0;5.1371,-9.7332,0;4.5963,-12.3469,0;4.1457,-10.995,0;3.6049,-13.5184,0;4.0555,-14.9604,0;7.6604,-9.0123,0;7.2098,-7.5705,0;8.2914,-6.3987,0;7.7506,-4.9567,0;8.8321,-3.8752,0;8.3813,-2.3432,0;6.5791,-14.2395,0;8.111,-14.5098,0;8.5617,-15.9518,0;10.0938,-16.3122,0;10.5444,-17.7542,0;12.0766,-18.0247,0;2.6137,-10.6346,0;0,-3.6951,0;2.6137,0,0;
- methyl 4-cyano-5-({5-cyano-2,6-bis[(3-methoxypropyl)amino]-4-methylpyridin-3-yl}diazenyl)-3-methylthiophene-2-carboxylate
Molecular and structural information
- Molecular formula:
- C23H29N7O4S
- Molecular weight:
- 499.586
- SMILES notation:
- COC(=O)c2sc(N=Nc1c(NCCCOC)nc(NCCCOC)c(C#N)c1C)c(C#N)c2C
- InChl:
- InChI=1/C23H29N7O4S/c1-14-16(12-24)20(26-8-6-10-32-3)28-21(27-9-7-11-33-4)18(14)29-30-22-17(13-25)15(2)19(35-22)23(31)34-5/h6-11H2,1-5H3,(H2,26,27,28)
- Structural formula:
Related substances
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