tert-butyl 4-sulfonyl-1,4-diazepan-4-ium-5-carboxylate; but-2-ynoxybenzene

Systemtic Name: tert-butyl 4-sulfonyl-1,4-diazepan-4-ium-5-carboxylate; but-2-ynoxybenzene Openeye Name: tert-butyl 4-sulfonyl-1,4-diazepan-4-ium-5-carboxylate; but-2-ynoxybenzene CAS Name: but-2-ynoxybenzene; 4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-sulfonyl-1,4-diazepan-4-ium-5-carboxylate; but-2-ynoxybenzene Traditional Name: but-2-ynoxybenzene; 4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid tert-butyl ester Formula: C20H29N2O5S+ MolecularWeight: 409.51966

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=CC=C1.CC(C)(C)OC(=O)C1CCNCC[N+]1=S(=O)=O

Isomeric SMILES

CC#CCOC1=CC=CC=C1.CC(C)(C)OC(=O)C1CCNCC[N+]1=S(=O)=O

InChI

InChI=1S/C10H19N2O4S.C10H10O/c1-10(2,3)16-9(13)8-4-5-11-6-7-12(8)17(14)15;1-2-3-9-11-10-7-5-4-6-8-10/h8,11H,4-7H2,1-3H3;4-8H,9H2,1H3/q+1;