3-[(2R)-6-[(1S)-1-azaniumylpropyl]-2-methyl-3-oxidanylidene-1,4-benzoxazin-4-yl]propyl-dimethyl-azanium

Systemtic Name: 3-[(2R)-6-[(1S)-1-azaniumylpropyl]-2-methyl-3-oxidanylidene-1,4-benzoxazin-4-yl]propyl-dimethyl-azanium Openeye Name: 3-[(2R)-6-[(1S)-1-azaniumylpropyl]-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propyl-dimethyl-ammonium CAS Name: 3-[(2R)-6-[(1S)-1-ammoniopropyl]-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propyl-dimethylammonium IUPAC Name: 3-[(2R)-6-[(1S)-1-azaniumylpropyl]-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propyl-dimethylazanium Traditional Name: 3-[(2R)-6-[(1S)-1-ammoniopropyl]-3-keto-2-methyl-1,4-benzoxazin-4-yl]propyl-dimethyl-ammonium Formula: C17H29N3O2+2 MolecularWeight: 307.43106

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC2=C(C=C1)OC(C(=O)N2CCC[NH+](C)C)C)[NH3+]

Isomeric SMILES

CC[C@@H](C1=CC2=C(C=C1)O[C@@H](C(=O)N2CCC[NH+](C)C)C)[NH3+]

InChI

InChI=1S/C17H27N3O2/c1-5-14(18)13-7-8-16-15(11-13)20(10-6-9-19(3)4)17(21)12(2)22-16/h7-8,11-12,14H,5-6,9-10,18H2,1-4H3/p+2/t12-,14+/m1/s1