(3-chloranyl-4,5-dimethoxy-phenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium

Systemtic Name: (3-chloranyl-4,5-dimethoxy-phenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium Openeye Name: (3-chloro-4,5-dimethoxy-phenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium CAS Name: (3-chloro-4,5-dimethoxyphenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium IUPAC Name: (3-chloro-4,5-dimethoxyphenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium Traditional Name: (3-chloro-4,5-dimethoxy-benzyl)-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium Formula: C21H31ClNO2+ MolecularWeight: 364.92934

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC3CC(C1)(CC(C3)(C2)[NH2+]CC4=CC(=C(C(=C4)Cl)OC)OC)C

Isomeric SMILES

C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)[NH2+]CC4=CC(=C(C(=C4)Cl)OC)OC)C

InChI

InChI=1S/C21H30ClNO2/c1-19-7-15-8-20(2,11-19)13-21(9-15,12-19)23-10-14-5-16(22)18(25-4)17(6-14)24-3/h5-6,15,23H,7-13H2,1-4H3/p+1/t15?,19-,20+,21?