propan-2-yl 4-[2-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]ethanoylamino]benzoate

Systemtic Name: propan-2-yl 4-[2-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]ethanoylamino]benzoate Openeye Name: isopropyl 4-[[2-(4-benzyl-1,4-diazepan-4-ium-1-yl)acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]ethyl]amino]benzoic acid propan-2-yl ester IUPAC Name: propan-2-yl 4-[[2-(4-benzyl-1,4-diazepan-4-ium-1-yl)acetyl]amino]benzoate Traditional Name: 4-[[2-(4-benzyl-1,4-diazepan-4-ium-1-yl)acetyl]amino]benzoic acid isopropyl ester Formula: C24H32N3O3+ MolecularWeight: 410.52918

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)CN2CCC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)CN2CCC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C24H31N3O3/c1-19(2)30-24(29)21-9-11-22(12-10-21)25-23(28)18-27-14-6-13-26(15-16-27)17-20-7-4-3-5-8-20/h3-5,7-12,19H,6,13-18H2,1-2H3,(H,25,28)/p+1