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

Systemtic Name: 3-[6-[(1S)-1-azaniumylpropyl]-2,2-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl]propyl-dimethyl-azanium Openeye Name: 3-[6-[(1S)-1-azaniumylpropyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propyl-dimethyl-ammonium CAS Name: 3-[6-[(1S)-1-ammoniopropyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propyl-dimethylammonium IUPAC Name: 3-[6-[(1S)-1-azaniumylpropyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propyl-dimethylazanium Traditional Name: 3-[6-[(1S)-1-ammoniopropyl]-3-keto-2,2-dimethyl-1,4-benzoxazin-4-yl]propyl-dimethyl-ammonium Formula: C18H31N3O2+2 MolecularWeight: 321.45764

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H29N3O2/c1-6-14(19)13-8-9-16-15(12-13)21(11-7-10-20(4)5)17(22)18(2,3)23-16/h8-9,12,14H,6-7,10-11,19H2,1-5H3/p+2/t14-/m0/s1