46218222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 23 23 24 25 25 25 26 26 26 27 27 27 22 61 22 26 27 28 28 29 28 68 29 69 70 29 71 72 9 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 22 42 43 20 44 17 18 45 46 19 47 48 23 49 50 25 51 52 21 53 24 54 55 24 56 57 58 59 60 62 63 64 65 66 67 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 15 13 44 20 21 53 1 1 23 18 56 24 21 57 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 0.5369 1.403 6.5991 4.8671 5.7331 3.135 4.001 4.8671 5.7331 4.001 6.5991 3.135 7.4651 2.269 8.3312 9.1972 8.3312 9.1972 8.3312 9.1972 9.1972 1.403 10.0632 10.0632 7.4651 7.4651 6.5991 5.7331 4.001 4.4685 5.2656 6.1316 5.3346 4.3996 3.6025 6.2006 6.9976 2.7365 3.5335 7.8637 7.0666 2.6675 1.8705 8.3312 9.8078 9.4092 7.7206 8.1191 8.5866 8.9851 8.9417 8.5432 9.7341 8.9851 8.5866 10.6002 10.6002 7.7751 6.9282 7.1551 0 7.1551 8.0021 7.7751 7.2191 6.5991 5.9791 6.27 2.5981 3.135 3.4641 4.538 1.5 0 11.8469 11.8469 10.3469 11.8469 10.3469 1 1.5 1.5 1 1 1.5 1.5 1 5.5 6 4.5 7 1.5 2.5 1 4 3 7.5 11.3469 12.8469 11.3469 11.3469 0.5251 0.5251 1.975 1.975 1.975 1.975 0.5251 0.5251 0.5251 0.5251 1.975 1.975 1.975 1.975 0.38 5.3923 6.0826 6.1077 5.4174 4.6077 3.9174 6.8923 7.5826 1.19 3.0826 2.3923 4.31 2.69 8.0369 7.81 6.9631 1.19 10.81 11.0369 11.8839 12.8469 13.4669 12.8469 10.0369 11.5369 12.4669 10.0369 10.0369 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 399 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB000000000000000000000000000000000000000000000000000000000000000001E00100800000800808004030803400200A80020D22C00000001A0000009080108000880001200010000400004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(diaminomethylene)-1,1-dimethyl-guanidine;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(diaminomethylidene)-1,1-dimethylguanidine;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(diaminomethylidene)-1,1-dimethylguanidine;(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(diaminomethylidene)-1,1-dimethylguanidine;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[bis(azanyl)methylidene]-1,1-dimethyl-guanidine;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(diaminomethylene)-1,1-dimethyl-guanidine;(9Z,12Z)-octadeca-9,12-dienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H32O2.C4H11N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)4(7)8-3(5)6/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-2H3,(H5,5,6,7,8)/b7-6-,10-9-; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 USDMBGRGXTZLOO-NBTZWHCOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.34167563 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H43N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCCCCCCCC(=O)O.CN(C)C(=N)N=C(N)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CN(C)C(=N)N=C(N)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.34167563 29 0 0 0 2 2 0 0 2 -1