2-[2-(1-adamantyl)-2-oxidanylidene-ethyl]sulfanyl-6-azanyl-4-(3-methoxy-4-propan-2-yloxy-phenyl)pyridin-1-ium-3,5-dicarbonitrile

Systemtic Name: 2-[2-(1-adamantyl)-2-oxidanylidene-ethyl]sulfanyl-6-azanyl-4-(3-methoxy-4-propan-2-yloxy-phenyl)pyridin-1-ium-3,5-dicarbonitrile Openeye Name: 2-[2-(1-adamantyl)-2-oxo-ethyl]sulfanyl-6-amino-4-(4-isopropoxy-3-methoxy-phenyl)pyridin-1-ium-3,5-dicarbonitrile CAS Name: 2-[[2-(1-adamantyl)-2-oxoethyl]thio]-6-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)pyridin-1-ium-3,5-dicarbonitrile IUPAC Name: 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)pyridin-1-ium-3,5-dicarbonitrile Traditional Name: 2-[[2-(1-adamantyl)-2-keto-ethyl]thio]-6-amino-4-(4-isopropoxy-3-methoxy-phenyl)pyridin-1-ium-3,5-dicarbonitrile Formula: C29H33N4O3S+ MolecularWeight: 517.66232

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC1=C(C=C(C=C1)C2=C(C(=[NH+]C(=C2C#N)SCC(=O)C34CC5CC(C3)CC(C5)C4)N)C#N)OC

Isomeric SMILES

CC(C)OC1=C(C=C(C=C1)C2=C(C(=[NH+]C(=C2C#N)SCC(=O)C34CC5CC(C3)CC(C5)C4)N)C#N)OC

InChI

InChI=1S/C29H32N4O3S/c1-16(2)36-23-5-4-20(9-24(23)35-3)26-21(13-30)27(32)33-28(22(26)14-31)37-15-25(34)29-10-17-6-18(11-29)8-19(7-17)12-29/h4-5,9,16-19H,6-8,10-12,15H2,1-3H3,(H2,32,33)/p+1