methyl sulfate; 2-[(4-nitrophenyl)amino]ethyl-pentan-3-yl-azanium

Systemtic Name: methyl sulfate; 2-[(4-nitrophenyl)amino]ethyl-pentan-3-yl-azanium Openeye Name: 1-ethylpropyl-[2-(4-nitroanilino)ethyl]ammonium; methyl sulfate CAS Name: methyl sulfate; 2-(4-nitroanilino)ethyl-pentan-3-ylammonium IUPAC Name: methyl sulfate; 2-(4-nitroanilino)ethyl-pentan-3-ylazanium Traditional Name: 1-ethylpropyl-[2-(4-nitroanilino)ethyl]ammonium; methyl sulfate Formula: C14H25N3O6S MolecularWeight: 363.4298

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)[NH2+]CCNC1=CC=C(C=C1)[N+](=O)[O-].COS(=O)(=O)[O-]

Isomeric SMILES

CCC(CC)[NH2+]CCNC1=CC=C(C=C1)[N+](=O)[O-].COS(=O)(=O)[O-]

InChI

InChI=1S/C13H21N3O2.CH4O4S/c1-3-11(4-2)14-9-10-15-12-5-7-13(8-6-12)16(17)18;1-5-6(2,3)4/h5-8,11,14-15H,3-4,9-10H2,1-2H3;1H3,(H,2,3,4)