(2S)-N-(1-adamantyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(1-adamantyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(1-adamantyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-(1-adamantyl)-2-[4-(2,3-dimethylphenyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(1-adamantyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(1-adamantyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propionamide Formula: C25H38N3O+ MolecularWeight: 396.58872

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N2CC[NH+](CC2)C(C)C(=O)NC34CC5CC(C3)CC(C5)C4)C

Isomeric SMILES

CC1=C(C(=CC=C1)N2CC[NH+](CC2)[C@@H](C)C(=O)NC34CC5CC(C3)CC(C5)C4)C

InChI

InChI=1S/C25H37N3O/c1-17-5-4-6-23(18(17)2)28-9-7-27(8-10-28)19(3)24(29)26-25-14-20-11-21(15-25)13-22(12-20)16-25/h4-6,19-22H,7-16H2,1-3H3,(H,26,29)/p+1/t19-,20?,21?,22?,25?/m0/s1