1-octyl-4-(phenylmethyl)-1,2,3,4-tetrazolidin-5-imine; 4-oxidanylbenzenesulfonic acid

Systemtic Name: 1-octyl-4-(phenylmethyl)-1,2,3,4-tetrazolidin-5-imine; 4-oxidanylbenzenesulfonic acid Openeye Name: 1-benzyl-4-octyl-tetrazolidin-5-imine; 4-hydroxybenzenesulfonic acid CAS Name: 4-hydroxybenzenesulfonic acid; 1-octyl-4-(phenylmethyl)-5-tetrazolidinimine IUPAC Name: 1-benzyl-4-octyltetrazolidin-5-imine; 4-hydroxybenzenesulfonic acid Traditional Name: (1-benzyl-4-octyl-tetrazolidin-5-ylidene)amine; 4-hydroxybesylic acid Formula: C22H33N5O4S MolecularWeight: 463.59352

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C(=N)N(NN1)CC2=CC=CC=C2.C1=CC(=CC=C1O)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCN1C(=N)N(NN1)CC2=CC=CC=C2.C1=CC(=CC=C1O)S(=O)(=O)O

InChI

InChI=1S/C16H27N5.C6H6O4S/c1-2-3-4-5-6-10-13-20-16(17)21(19-18-20)14-15-11-8-7-9-12-15;7-5-1-3-6(4-2-5)11(8,9)10/h7-9,11-12,17-19H,2-6,10,13-14H2,1H3;1-4,7H,(H,8,9,10)