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

Systemtic Name: tert-butyl 1-(phenylcarbonyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylate; but-2-ynoxybenzene Openeye Name: tert-butyl 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylate; but-2-ynoxybenzene CAS Name: 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid tert-butyl ester; but-2-ynoxybenzene IUPAC Name: tert-butyl 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylate; but-2-ynoxybenzene Traditional Name: 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid tert-butyl ester; but-2-ynoxybenzene Formula: C27H33N2O6S+ MolecularWeight: 513.62572

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=CC=C1.CC(C)(C)OC(=O)C1CCN(CC[N+]1=S(=O)=O)C(=O)C2=CC=CC=C2

Isomeric SMILES

CC#CCOC1=CC=CC=C1.CC(C)(C)OC(=O)C1CCN(CC[N+]1=S(=O)=O)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C17H23N2O5S.C10H10O/c1-17(2,3)24-16(21)14-9-10-18(11-12-19(14)25(22)23)15(20)13-7-5-4-6-8-13;1-2-3-9-11-10-7-5-4-6-8-10/h4-8,14H,9-12H2,1-3H3;4-8H,9H2,1H3/q+1;