methyl 4-[[4-[[(1S)-cyclohex-3-en-1-yl]methyl]-7-oxidanylidene-1,4-diazepan-4-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[4-[[(1S)-cyclohex-3-en-1-yl]methyl]-7-oxidanylidene-1,4-diazepan-4-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[4-[[(1S)-cyclohex-3-en-1-yl]methyl]-7-oxo-1,4-diazepan-4-ium-1-yl]methyl]benzoate CAS Name: 4-[[4-[[(1S)-1-cyclohex-3-enyl]methyl]-7-oxo-1,4-diazepan-4-ium-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[[(1S)-cyclohex-3-en-1-yl]methyl]-7-oxo-1,4-diazepan-4-ium-1-yl]methyl]benzoate Traditional Name: 4-[[4-[[(1S)-cyclohex-3-en-1-yl]methyl]-7-keto-1,4-diazepan-4-ium-1-yl]methyl]benzoic acid methyl ester Formula: C21H29N2O3+ MolecularWeight: 357.46656

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2CC[NH+](CCC2=O)CC3CCC=CC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2CC[NH+](CCC2=O)C[C@H]3CCC=CC3

InChI

InChI=1S/C21H28N2O3/c1-26-21(25)19-9-7-18(8-10-19)16-23-14-13-22(12-11-20(23)24)15-17-5-3-2-4-6-17/h2-3,7-10,17H,4-6,11-16H2,1H3/p+1/t17-/m1/s1