4-[(1R)-2-azaniumyl-1-(azepan-1-ium-1-yl)ethyl]-2-bromanyl-phenolate

Systemtic Name: 4-[(1R)-2-azaniumyl-1-(azepan-1-ium-1-yl)ethyl]-2-bromanyl-phenolate Openeye Name: 4-[(1R)-2-azaniumyl-1-(azepan-1-ium-1-yl)ethyl]-2-bromo-phenolate CAS Name: 4-[(1R)-2-ammonio-1-(1-azepan-1-iumyl)ethyl]-2-bromophenolate IUPAC Name: 4-[(1R)-2-azaniumyl-1-(azepan-1-ium-1-yl)ethyl]-2-bromophenolate Traditional Name: 4-[(1R)-2-ammonio-1-(azepan-1-ium-1-yl)ethyl]-2-bromo-phenolate Formula: C14H22BrN2O+ MolecularWeight: 314.24128

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)C(C[NH3+])C2=CC(=C(C=C2)[O-])Br

Isomeric SMILES

C1CCC[NH+](CC1)[C@@H](C[NH3+])C2=CC(=C(C=C2)[O-])Br

InChI

InChI=1S/C14H21BrN2O/c15-12-9-11(5-6-14(12)18)13(10-16)17-7-3-1-2-4-8-17/h5-6,9,13,18H,1-4,7-8,10,16H2/p+1/t13-/m0/s1