3-(4-nitrophenyl)adamantane-1-carbonitrile; 3-(4-nitrophenyl)adamantane-1-carboximidamide; hydrochloride

Systemtic Name: 3-(4-nitrophenyl)adamantane-1-carbonitrile; 3-(4-nitrophenyl)adamantane-1-carboximidamide; hydrochloride Openeye Name: 3-(4-nitrophenyl)adamantane-1-carbonitrile; 3-(4-nitrophenyl)adamantane-1-carboxamidine; hydrochloride CAS Name: 3-(4-nitrophenyl)-1-adamantanecarbonitrile; 3-(4-nitrophenyl)-1-adamantanecarboximidamide; hydrochloride IUPAC Name: 3-(4-nitrophenyl)adamantane-1-carbonitrile; 3-(4-nitrophenyl)adamantane-1-carboximidamide; hydrochloride Traditional Name: 3-(4-nitrophenyl)adamantane-1-carbonitrile; 3-(4-nitrophenyl)adamantane-1-carboxamidine; hydrochloride Formula: C34H40ClN5O4 MolecularWeight: 618.1655

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)C4=CC=C(C=C4)[N+](=O)[O-])C#N.C1C2CC3(CC1CC(C2)(C3)C(=N)N)C4=CC=C(C=C4)[N+](=O)[O-].Cl

Isomeric SMILES

C1C2CC3(CC1CC(C2)(C3)C4=CC=C(C=C4)[N+](=O)[O-])C#N.C1C2CC3(CC1CC(C2)(C3)C(=N)N)C4=CC=C(C=C4)[N+](=O)[O-].Cl

InChI

InChI=1S/C17H21N3O2.C17H18N2O2.ClH/c18-15(19)17-8-11-5-12(9-17)7-16(6-11,10-17)13-1-3-14(4-2-13)20(21)22;18-11-16-6-12-5-13(7-16)9-17(8-12,10-16)14-1-3-15(4-2-14)19(20)21;/h1-4,11-12H,5-10H2,(H3,18,19);1-4,12-13H,5-10H2;1H