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

Systemtic Name: 1-octyl-4-(phenylmethyl)-1,2,3,4-tetrazolidin-5-imine; 4-sulfophthalic acid Openeye Name: 1-benzyl-4-octyl-tetrazolidin-5-imine; 4-sulfophthalic acid CAS Name: 1-octyl-4-(phenylmethyl)-5-tetrazolidinimine; 4-sulfophthalic acid IUPAC Name: 1-benzyl-4-octyltetrazolidin-5-imine; 4-sulfophthalic acid Traditional Name: (1-benzyl-4-octyl-tetrazolidin-5-ylidene)amine; 4-sulfophthalic acid Formula: C24H33N5O7S MolecularWeight: 535.61312

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C(=N)N(NN1)CC2=CC=CC=C2.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)C(=O)O

Isomeric SMILES

CCCCCCCCN1C(=N)N(NN1)CC2=CC=CC=C2.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C16H27N5.C8H6O7S/c1-2-3-4-5-6-10-13-20-16(17)21(19-18-20)14-15-11-8-7-9-12-15;9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h7-9,11-12,17-19H,2-6,10,13-14H2,1H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15)