methyl 4-[[4-[(E)-4-methylpent-2-enyl]-7-oxidanylidene-1,4-diazepan-4-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[4-[(E)-4-methylpent-2-enyl]-7-oxidanylidene-1,4-diazepan-4-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[4-[(E)-4-methylpent-2-enyl]-7-oxo-1,4-diazepan-4-ium-1-yl]methyl]benzoate CAS Name: 4-[[4-[(E)-4-methylpent-2-enyl]-7-oxo-1,4-diazepan-4-ium-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[(E)-4-methylpent-2-enyl]-7-oxo-1,4-diazepan-4-ium-1-yl]methyl]benzoate Traditional Name: 4-[[7-keto-4-[(E)-4-methylpent-2-enyl]-1,4-diazepan-4-ium-1-yl]methyl]benzoic acid methyl ester Formula: C20H29N2O3+ MolecularWeight: 345.45586

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C=CC[NH+]1CCC(=O)N(CC1)CC2=CC=C(C=C2)C(=O)OC

Isomeric SMILES

CC(C)/C=C/C[NH+]1CCC(=O)N(CC1)CC2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C20H28N2O3/c1-16(2)5-4-11-21-12-10-19(23)22(14-13-21)15-17-6-8-18(9-7-17)20(24)25-3/h4-9,16H,10-15H2,1-3H3/p+1/b5-4+