[3,4-dimethyl-6-nitro-2-(3-oxidanylpropyl)phenyl]carbonyl-(methylamino)-sulfonyl-azanium

Systemtic Name: [3,4-dimethyl-6-nitro-2-(3-oxidanylpropyl)phenyl]carbonyl-(methylamino)-sulfonyl-azanium Openeye Name: [2-(3-hydroxypropyl)-3,4-dimethyl-6-nitro-benzoyl]-(methylamino)-sulfonyl-ammonium CAS Name: [[2-(3-hydroxypropyl)-3,4-dimethyl-6-nitrophenyl]-oxomethyl]-(methylamino)-sulfonylammonium IUPAC Name: [2-(3-hydroxypropyl)-3,4-dimethyl-6-nitrobenzoyl]-(methylamino)-sulfonylazanium Traditional Name: [2-(3-hydroxypropyl)-3,4-dimethyl-6-nitro-benzoyl]-(methylamino)-sulfonyl-ammonium Formula: C13H18N3O6S+ MolecularWeight: 344.36352

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1C)CCCO)C(=O)[N+](=S(=O)=O)NC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C(=C1C)CCCO)C(=O)[N+](=S(=O)=O)NC)[N+](=O)[O-]

InChI

InChI=1S/C13H18N3O6S/c1-8-7-11(16(19)20)12(10(9(8)2)5-4-6-17)13(18)15(14-3)23(21)22/h7,14,17H,4-6H2,1-3H3/q+1