7084 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 16 7 7 7 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 2 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 13 14 15 15 16 17 17 17 18 18 18 19 19 19 5 8 9 18 19 6 7 13 34 35 7 10 8 12 15 14 10 16 20 12 13 17 21 14 22 16 23 24 25 26 27 28 29 30 31 32 33 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 6.3981 2.868 6.3981 9.9282 5.532 7.2641 5.532 7.2641 3.732 4.6381 9.0641 8.158 9.0641 8.158 4.6381 3.732 9.9282 2 2.8718 4.6453 8.1509 8.1509 4.6453 3.1963 9.6161 10.4639 10.2403 1.6921 1.4619 2.3079 3.4918 2.8742 2.2518 9.9258 10.4663 0.5053 0.5294 -1.4947 0.5294 0.0053 -0.9947 -0.9947 0.0053 0.0261 0.5399 -1.0156 -1.5294 0.0261 0.5399 -1.5294 -1.0156 -1.5189 0.0328 1.5294 1.1599 -2.1494 1.1599 -2.1494 -1.3276 -2.0546 -1.831 -0.9832 0.5709 -0.2752 -0.5054 1.527 2.1494 1.5318 1.1494 0.2215 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 6 6 7 8 9 9 11 11 13 15 5 8 6 7 10 8 12 15 14 10 16 12 13 14 16 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 512 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0730000400000000000000000000000000000000000304080000000000000810000001C04100000000C0881580432C183400008A00324624400820000200A1008881C186498082022A0919180200460900028C8071080000E10008040200201002001008040040200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7-amino-8-methyl-phenothiazin-3-ylidene)-dimethyl-ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7-amino-8-methyl-3-phenothiazinylidene)-dimethylammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7-azanyl-8-methyl-phenothiazin-3-ylidene)-dimethyl-azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7-amino-8-methyl-phenothiazin-3-ylidene)-dimethyl-ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H15N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8,16H,1-3H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KZEUBCUXBNEMSQ-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.10649370 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H16N3S+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.10649370 19 0 0 0 0 0 0 0 1 -1