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

Systemtic Name: tert-butyl 1-(phenylmethyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylate; but-2-ynoxybenzene Openeye Name: tert-butyl 1-benzyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylate; but-2-ynoxybenzene CAS Name: but-2-ynoxybenzene; 1-(phenylmethyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-benzyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylate; but-2-ynoxybenzene Traditional Name: 1-benzyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid tert-butyl ester; but-2-ynoxybenzene Formula: C27H35N2O5S+ MolecularWeight: 499.6422

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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)CC2=CC=CC=C2

Isomeric SMILES

CC#CCOC1=CC=CC=C1.CC(C)(C)OC(=O)C1CCN(CC[N+]1=S(=O)=O)CC2=CC=CC=C2

InChI

InChI=1S/C17H25N2O4S.C10H10O/c1-17(2,3)23-16(20)15-9-10-18(11-12-19(15)24(21)22)13-14-7-5-4-6-8-14;1-2-3-9-11-10-7-5-4-6-8-10/h4-8,15H,9-13H2,1-3H3;4-8H,9H2,1H3/q+1;