2-(1,4-diazepan-4-ium-1-yl)-5-propyl-benzenesulfonate

Systemtic Name: 2-(1,4-diazepan-4-ium-1-yl)-5-propyl-benzenesulfonate Openeye Name: 2-(1,4-diazepan-4-ium-1-yl)-5-propyl-benzenesulfonate CAS Name: 2-(1,4-diazepan-4-ium-1-yl)-5-propylbenzenesulfonate IUPAC Name: 2-(1,4-diazepan-4-ium-1-yl)-5-propylbenzenesulfonate Traditional Name: 2-(1,4-diazepan-4-ium-1-yl)-5-propyl-besylate Formula: C14H22N2O3S MolecularWeight: 298.40108

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=C(C=C1)N2CCC[NH2+]CC2)S(=O)(=O)[O-]

Isomeric SMILES

CCCC1=CC(=C(C=C1)N2CCC[NH2+]CC2)S(=O)(=O)[O-]

InChI

InChI=1S/C14H22N2O3S/c1-2-4-12-5-6-13(14(11-12)20(17,18)19)16-9-3-7-15-8-10-16/h5-6,11,15H,2-4,7-10H2,1H3,(H,17,18,19)