1-(1-adamantyl)ethanamine; 2-methyl-5-nitro-benzenesulfonic acid

Systemtic Name: 1-(1-adamantyl)ethanamine; 2-methyl-5-nitro-benzenesulfonic acid Openeye Name: 1-(1-adamantyl)ethanamine; 2-methyl-5-nitro-benzenesulfonic acid CAS Name: 1-(1-adamantyl)ethanamine; 2-methyl-5-nitrobenzenesulfonic acid IUPAC Name: 1-(1-adamantyl)ethanamine; 2-methyl-5-nitrobenzenesulfonic acid Traditional Name: 1-(1-adamantyl)ethylamine; 2-methyl-5-nitro-besylic acid Formula: C19H28N2O5S MolecularWeight: 396.50102

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O.CC(C12CC3CC(C1)CC(C3)C2)N

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O.CC(C12CC3CC(C1)CC(C3)C2)N

InChI

InChI=1S/C12H21N.C7H7NO5S/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h8-11H,2-7,13H2,1H3;2-4H,1H3,(H,11,12,13)