11319502 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 29 30 31 31 32 32 32 32 33 33 34 34 34 35 36 36 37 37 38 38 38 39 39 39 40 40 40 41 41 42 43 43 100 43 99 20 25 29 5 7 10 11 6 45 46 8 47 48 9 12 9 49 50 13 51 52 53 54 55 56 14 57 58 59 60 15 61 16 17 62 63 64 18 65 19 66 23 67 21 68 69 22 26 24 27 34 37 28 31 36 70 71 30 72 33 73 30 74 75 76 77 78 35 79 38 39 40 42 35 80 83 84 85 81 41 82 43 86 87 88 89 90 91 92 93 94 95 44 96 44 97 98 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 12 7 57 14 61 15 2 1 15 14 16 17 65 18 2 1 18 17 66 19 67 23 2 1 23 19 34 37 86 43 2 1 36 25 82 41 96 44 2 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 13.8524 17.7605 4.8671 12.5643 12.5643 13.4303 13.4303 14.2964 14.2964 11.5643 12.0643 13.4303 15.1624 14.2964 14.2964 13.4303 15.1624 15.1624 16.0284 5.7331 5.7331 6.5991 16.0284 6.5991 4.8671 4.8671 7.493 5.7331 4.001 4.8671 7.493 1.403 8.3991 15.1624 8.3991 4.001 16.8944 0.5369 1.903 0.903 4.001 2.269 16.8944 3.135 11.9537 12.3523 13.0318 13.8289 14.5084 14.9069 11.5643 10.9443 11.5643 12.6013 11.7543 11.5274 12.8934 15.4724 15.6993 14.8524 14.8333 13.7403 12.8934 13.1203 15.6993 14.6255 16.5654 5.9451 6.3437 5.0791 5.4776 4.3301 7.4859 5.7331 4.311 3.4641 3.691 4.3301 7.4859 8.9349 8.9349 3.4641 15.4724 14.6255 14.8524 17.4314 0.2269 0 0.8469 1.366 2.213 2.4399 1.4399 0.593 0.366 4.538 16.6824 16.2839 17.7605 14.8524 0 12.4868 7.1776 4.4868 3.4868 2.9868 4.9868 3.4868 4.4868 4.4868 5.3528 5.9868 4.9868 6.4868 7.4868 7.9868 7.9868 8.9868 9.4868 7.6776 8.6776 9.1776 10.4868 10.1776 6.1776 9.1776 8.6429 10.6776 7.6776 10.1776 10.7122 3.1776 9.1567 10.9868 10.1984 5.6776 10.9868 2.6776 2.3115 4.0436 4.6776 3.6776 11.9868 4.1776 3.5944 2.9042 2.5118 2.5118 2.9042 3.5944 5.1068 4.4868 3.8668 5.6628 5.8897 5.0428 6.2968 4.4498 5.2968 5.5237 6.1768 8.5237 8.2968 7.4498 7.6768 9.2968 9.1768 7.095 7.7852 5.595 6.2852 8.8676 8.0229 11.2976 8.2145 7.9876 7.1406 10.4876 11.3322 8.8447 10.5104 5.9876 11.5237 11.2968 10.4498 10.6768 3.2145 2.3676 2.1406 2.0015 1.7746 2.6215 4.3536 4.5805 3.7336 4.3676 12.5694 11.8791 13.1068 0 8 8 8 8 8 8 8 8 8 8 8 21 21 22 22 24 24 26 27 28 31 33 22 26 24 27 28 31 30 33 30 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 924 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E2000040000000000000000000000000000000000306080000000000000C15000001E00000800000E00E198063200C3000200C012204200088200002000000888000804880834228091118430086080008898071080C00F80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol;(E)-N,6,6-trimethyl-N-(1-naphthalenylmethyl)-1-hept-2-en-4-ynamine;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(<I>E</I>)-<I>N</I>,6,6-trimethyl-<I>N</I>-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(1-naphthylmethyl)amine;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H25N.C20H30O.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;/h5-7,9-14H,16-17H2,1-4H3;6,8-9,11-13,21H,7,10,14-15H2,1-5H3;1H/b9-5+;9-6+,12-11+,16-8+,17-13+; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YDRROSAIPDWUMK-XNUBUGKISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 613.4050431 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C41H56ClNO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 614.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 23.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 613.4050431 44 0 0 0 5 5 0 0 3 -1