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

Systemtic Name: 2-[2-(1-adamantyl)-2-oxidanylidene-ethyl]sulfanyl-6-azanyl-4-(4-butoxy-3-methoxy-phenyl)pyridin-1-ium-3,5-dicarbonitrile Openeye Name: 2-[2-(1-adamantyl)-2-oxo-ethyl]sulfanyl-6-amino-4-(4-butoxy-3-methoxy-phenyl)pyridin-1-ium-3,5-dicarbonitrile CAS Name: 2-[[2-(1-adamantyl)-2-oxoethyl]thio]-6-amino-4-(4-butoxy-3-methoxyphenyl)pyridin-1-ium-3,5-dicarbonitrile IUPAC Name: 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-amino-4-(4-butoxy-3-methoxyphenyl)pyridin-1-ium-3,5-dicarbonitrile Traditional Name: 2-[[2-(1-adamantyl)-2-keto-ethyl]thio]-6-amino-4-(4-butoxy-3-methoxy-phenyl)pyridin-1-ium-3,5-dicarbonitrile Formula: C30H35N4O3S+ MolecularWeight: 531.6889

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=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

CCCCOC1=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/C30H34N4O3S/c1-3-4-7-37-24-6-5-21(11-25(24)36-2)27-22(15-31)28(33)34-29(23(27)16-32)38-17-26(35)30-12-18-8-19(13-30)10-20(9-18)14-30/h5-6,11,18-20H,3-4,7-10,12-14,17H2,1-2H3,(H2,33,34)/p+1