6016 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 16 7 7 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 2 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 12 13 4 6 7 8 5 10 11 5 9 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 14 13 15 16 17 18 37 19 38 20 39 21 40 20 41 21 42 43 44 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 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 4 2 5 9 22 3 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 4.666 5.5321 4.666 5.5321 4.666 5.5321 6.5321 4.5321 6.3981 5.5321 3.8 5.5321 3.8 6.426 2.9061 6.426 2.9061 7.3321 2 7.3321 2 6.069 4.454 4.0555 6.1521 5.5321 4.9121 6.5321 7.1521 6.5321 4.5321 3.9121 4.5321 6.0881 6.935 6.7081 6.4188 2.9132 6.4188 2.9132 7.8678 1.4643 7.8678 1.4643 -2.7327 1.7673 -0.7327 0.7673 0.2673 2.7673 1.7673 1.7673 0.2673 -1.2327 -1.2327 -2.2327 -2.2327 -0.698 -0.698 -2.7673 -2.7673 -1.2119 -1.2119 -2.2535 -2.2535 1.0773 0.8499 0.1597 2.7673 3.3873 2.7673 1.1473 1.7673 2.3873 2.3873 1.7673 1.1473 -0.2696 -0.0427 0.8043 -0.078 -0.078 -3.3873 -3.3873 -0.8998 -0.8998 -2.5656 -2.5656 3 8 8 8 8 8 8 8 8 8 8 8 8 4 10 10 11 11 12 13 14 15 16 17 18 19 9 12 14 13 15 16 17 18 19 20 21 20 21 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B00004000000000000000000000000000000000003C6080000000000000B14000001C04000000000828C1500432C183000008800024424000820000210A1008881C086488086062E09191942008608000E8C8071000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-(1-methyl-2-phenothiazin-10-yl-ethyl)ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[1-(10-phenothiazinyl)propan-2-yl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-(1-methyl-2-phenothiazin-10-yl-ethyl)ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H23N2S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12,14H,13H2,1-4H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CDXCCYNINPIWGE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.15819492 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H23N2S+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.15819492 21 1 0 1 0 0 0 0 1 -1