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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C1=CC2=C(C=C1)OCC(=O)N2CCC[NH+](C)C)[NH3+]

Isomeric SMILES

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

InChI

InChI=1S/C18H29N3O2/c1-4-5-7-15(19)14-8-9-17-16(12-14)21(18(22)13-23-17)11-6-10-20(2)3/h8-9,12,15H,4-7,10-11,13,19H2,1-3H3/p+2/t15-/m0/s1