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

Systemtic Name: methyl sulfate; 4-[(4-nitrophenyl)amino]pentyl-pentan-3-yl-azanium Openeye Name: 1-ethylpropyl-[4-(4-nitroanilino)pentyl]ammonium; methyl sulfate CAS Name: methyl sulfate; 4-(4-nitroanilino)pentyl-pentan-3-ylammonium IUPAC Name: methyl sulfate; 4-(4-nitroanilino)pentyl-pentan-3-ylazanium Traditional Name: 1-ethylpropyl-[4-(4-nitroanilino)pentyl]ammonium; methyl sulfate Formula: C17H31N3O6S MolecularWeight: 405.50954

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)[NH2+]CCCC(C)NC1=CC=C(C=C1)[N+](=O)[O-].COS(=O)(=O)[O-]

Isomeric SMILES

CCC(CC)[NH2+]CCCC(C)NC1=CC=C(C=C1)[N+](=O)[O-].COS(=O)(=O)[O-]

InChI

InChI=1S/C16H27N3O2.CH4O4S/c1-4-14(5-2)17-12-6-7-13(3)18-15-8-10-16(11-9-15)19(20)21;1-5-6(2,3)4/h8-11,13-14,17-18H,4-7,12H2,1-3H3;1H3,(H,2,3,4)