67435205 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 7 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 3 5 12 18 26 4 9 7 30 31 6 32 33 8 34 35 10 36 37 15 16 38 11 17 13 39 40 14 19 14 41 18 42 43 44 45 46 47 48 49 50 21 51 20 22 52 23 24 22 53 54 25 27 28 55 26 56 57 29 58 29 59 60 2 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 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 5.5321 5.5321 4.666 4.666 6.3981 7.2641 5.5321 8.1301 3.8 5.5321 3.8 5.5321 6.3981 4.666 8.9962 8.1301 2.9061 6.3981 2.9061 7.2641 2 2 7.2641 8.158 6.3981 5.5321 8.158 9.0641 9.0641 4.0555 4.454 5.9996 6.7966 7.6626 6.8656 6.1426 5.7441 7.5932 4.9215 5.32 6.069 7.0087 6.6101 4.666 9.3062 9.5331 8.6862 7.5101 8.1301 8.7501 2.9132 2.9132 1.4643 1.4643 8.1509 6.3981 4.9951 8.1509 9.5999 9.5999 2.5 -2.5 2 1 2 2.5 0.5 2 2.5 -0.5 3.5 3.5 -1 4 2.5 1 1.9653 -2 4.0347 -2.5 2.4792 3.5208 -3.5 -1.9653 -4 -3.5 -4.0347 -2.4792 -3.5208 1.1077 0.4174 1.525 1.525 2.975 2.975 0.3923 1.0826 1.69 -0.3923 -1.0826 3.81 -1.1077 -0.4174 4.62 1.9631 2.81 3.0369 1 0.38 1 1.3454 4.6546 2.1671 3.8329 -1.3454 -4.62 -3.81 -4.6546 -2.1671 -3.8329 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 9 9 11 11 12 17 18 19 20 20 21 23 23 24 25 27 28 3 12 18 26 9 11 17 14 19 14 21 20 22 23 24 22 25 27 28 26 29 29 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 475 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B00000000000000000000000000000000000000003C7881000000000000B1FE00001C00000000000D08C11E043E80D30C1000A0033467440082802031022008D8203864980820E2C09191842008608000C8C8071080C00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isopentyl-1-[4-(1-isoquinolyl)butyl]isoquinolin-2-ium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(1-isoquinolinyl)butyl]-2-(3-methylbutyl)isoquinolin-2-ium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-isoquinolin-1-ylbutyl)-2-(3-methylbutyl)isoquinolin-2-ium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-isoquinolin-1-ylbutyl)-2-(3-methylbutyl)isoquinolin-2-ium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-isoquinolin-1-ylbutyl)-2-(3-methylbutyl)isoquinolin-2-ium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isoamyl-1-[4-(1-isoquinolyl)butyl]isoquinolin-2-ium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H31N2/c1-21(2)16-19-29-20-17-23-10-4-6-12-25(23)27(29)14-8-7-13-26-24-11-5-3-9-22(24)15-18-28-26/h3-6,9-12,15,17-18,20-21H,7-8,13-14,16,19H2,1-2H3/q+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PWKFWCJMDMBIHH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.248723997 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H31N2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC[N+]1=C(C2=CC=CC=C2C=C1)CCCCC3=NC=CC4=CC=CC=C43 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC[N+]1=C(C2=CC=CC=C2C=C1)CCCCC3=NC=CC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 16.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.248723997 29 0 0 0 0 0 0 0 1 -1