N-[4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-4-oxidanylidene-butyl]adamantane-1-carboxamide

Systemtic Name: N-[4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-4-oxidanylidene-butyl]adamantane-1-carboxamide Openeye Name: N-[4-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]-4-oxo-butyl]adamantane-1-carboxamide CAS Name: N-[4-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-4-oxobutyl]-1-adamantanecarboxamide IUPAC Name: N-[4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-4-oxobutyl]adamantane-1-carboxamide Traditional Name: N-[4-keto-4-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide Formula: C27H40N3O2+ MolecularWeight: 438.6254

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CCCNC(=O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CCCNC(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C27H39N3O2/c1-20-5-2-3-6-24(20)19-29-9-11-30(12-10-29)25(31)7-4-8-28-26(32)27-16-21-13-22(17-27)15-23(14-21)18-27/h2-3,5-6,21-23H,4,7-19H2,1H3,(H,28,32)/p+1