(6-carbamimidoylnaphthalen-2-yl) 4-[bis(azanyl)methylideneamino]benzoate; 4-methylbenzenesulfonic acid

Systemtic Name: (6-carbamimidoylnaphthalen-2-yl) 4-[bis(azanyl)methylideneamino]benzoate; 4-methylbenzenesulfonic acid Openeye Name: (6-carbamimidoyl-2-naphthyl) 4-guanidinobenzoate; 4-methylbenzenesulfonic acid CAS Name: 4-(diaminomethylideneamino)benzoic acid (6-carbamimidoyl-2-naphthalenyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate; 4-methylbenzenesulfonic acid Traditional Name: 4-guanidinobenzoic acid (6-amidino-2-naphthyl) ester; tosylic acid Formula: C33H33N5O8S2 MolecularWeight: 691.77382

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)C=C(C=C3)C(=N)N)N=C(N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)C=C(C=C3)C(=N)N)N=C(N)N

InChI

InChI=1S/C19H17N5O2.2C7H8O3S/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-10H,(H3,20,21)(H4,22,23,24);2*2-5H,1H3,(H,8,9,10)