[3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-(4-ethynylheptan-4-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] 2-ethylbenzoate

Systemtic Name: [3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-(4-ethynylheptan-4-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] 2-ethylbenzoate Openeye Name: [3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-(1-ethynyl-1-propyl-butyl)-3-oxido-imidazolidin-3-ium-4-yl] 2-ethylbenzoate CAS Name: 2-ethylbenzoic acid [3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-(4-ethynylheptan-4-yl)-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-(4-ethynylheptan-4-yl)-3-oxidoimidazolidin-3-ium-4-yl] 2-ethylbenzoate Traditional Name: 2-ethylbenzoic acid [3-(5-butoxy-1,3,4-thiadiazol-2-yl)-1-(1,1-dipropylprop-2-ynyl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C27H38N4O4S MolecularWeight: 514.68002

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NN=C(S1)[N+]2(CN(CC2OC(=O)C3=CC=CC=C3CC)C(CCC)(CCC)C#C)[O-]

Isomeric SMILES

CCCCOC1=NN=C(S1)[N+]2(CN(CC2OC(=O)C3=CC=CC=C3CC)C(CCC)(CCC)C#C)[O-]

InChI

InChI=1S/C27H38N4O4S/c1-6-11-18-34-26-29-28-25(36-26)31(33)20-30(27(10-5,16-7-2)17-8-3)19-23(31)35-24(32)22-15-13-12-14-21(22)9-4/h5,12-15,23H,6-9,11,16-20H2,1-4H3