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

Systemtic Name: 1-octyl-4-(phenylmethyl)-1,2,3,4-tetrazolidin-5-imine; 3-sulfobenzoic acid Openeye Name: 1-benzyl-4-octyl-tetrazolidin-5-imine; 3-sulfobenzoic acid CAS Name: 1-octyl-4-(phenylmethyl)-5-tetrazolidinimine; 3-sulfobenzoic acid IUPAC Name: 1-benzyl-4-octyltetrazolidin-5-imine; 3-sulfobenzoic acid Traditional Name: (1-benzyl-4-octyl-tetrazolidin-5-ylidene)amine; 3-sulfobenzoic acid Formula: C23H33N5O5S MolecularWeight: 491.60362

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H27N5.C7H6O5S/c1-2-3-4-5-6-10-13-20-16(17)21(19-18-20)14-15-11-8-7-9-12-15;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h7-9,11-12,17-19H,2-6,10,13-14H2,1H3;1-4H,(H,8,9)(H,10,11,12)