1-[4-[2-[4-(1-adamantyl)phenyl]sulfanylethyl]pyridin-1-ium-1-yl]-3,3-dimethyl-butan-2-one

Systemtic Name: 1-[4-[2-[4-(1-adamantyl)phenyl]sulfanylethyl]pyridin-1-ium-1-yl]-3,3-dimethyl-butan-2-one Openeye Name: 1-[4-[2-[4-(1-adamantyl)phenyl]sulfanylethyl]pyridin-1-ium-1-yl]-3,3-dimethyl-butan-2-one CAS Name: 1-[4-[2-[[4-(1-adamantyl)phenyl]thio]ethyl]-1-pyridin-1-iumyl]-3,3-dimethyl-2-butanone IUPAC Name: 1-[4-[2-[4-(1-adamantyl)phenyl]sulfanylethyl]pyridin-1-ium-1-yl]-3,3-dimethylbutan-2-one Traditional Name: 1-[4-[2-[[4-(1-adamantyl)phenyl]thio]ethyl]pyridin-1-ium-1-yl]-3,3-dimethyl-butan-2-one Formula: C29H38NOS+ MolecularWeight: 448.68312

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)C[N+]1=CC=C(C=C1)CCSC2=CC=C(C=C2)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC(C)(C)C(=O)C[N+]1=CC=C(C=C1)CCSC2=CC=C(C=C2)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C29H38NOS/c1-28(2,3)27(31)20-30-11-8-21(9-12-30)10-13-32-26-6-4-25(5-7-26)29-17-22-14-23(18-29)16-24(15-22)19-29/h4-9,11-12,22-24H,10,13-20H2,1-3H3/q+1