3-(2-chloranylphenothiazin-10-yl)propyl-dimethyl-[[(5R,7S)-3-methyl-1-adamantyl]carbonyl]azanium bromide

Systemtic Name: 3-(2-chloranylphenothiazin-10-yl)propyl-dimethyl-[[(5R,7S)-3-methyl-1-adamantyl]carbonyl]azanium bromide Openeye Name: 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(5R,7S)-3-methyladamantane-1-carbonyl]ammonium bromide CAS Name: 3-(2-chloro-10-phenothiazinyl)propyl-dimethyl-[[(5R,7S)-3-methyl-1-adamantyl]-oxomethyl]ammonium bromide IUPAC Name: 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(5R,7S)-3-methyladamantane-1-carbonyl]azanium bromide Traditional Name: 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(5R,7S)-3-methyladamantane-1-carbonyl]ammonium bromide Formula: C29H36BrClN2OS MolecularWeight: 576.03094

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC3CC(C1)CC(C3)(C2)C(=O)[N+](C)(C)CCCN4C5=CC=CC=C5SC6=C4C=C(C=C6)Cl.[Br-]

Isomeric SMILES

CC12C[C@H]3C[C@@H](C1)CC(C3)(C2)C(=O)[N+](C)(C)CCCN4C5=CC=CC=C5SC6=C4C=C(C=C6)Cl.[Br-]

InChI

InChI=1S/C29H36ClN2OS.BrH/c1-28-15-20-13-21(16-28)18-29(17-20,19-28)27(33)32(2,3)12-6-11-31-23-7-4-5-8-25(23)34-26-10-9-22(30)14-24(26)31;/h4-5,7-10,14,20-21H,6,11-13,15-19H2,1-3H3;1H/q+1;/p-1/t20-,21+,28?,29?;