(4-carbamimidoyl-2-nitro-phenyl) 4-[bis(azanyl)methylideneamino]benzoate; methanesulfonic acid

Systemtic Name: (4-carbamimidoyl-2-nitro-phenyl) 4-[bis(azanyl)methylideneamino]benzoate; methanesulfonic acid Openeye Name: (4-carbamimidoyl-2-nitro-phenyl) 4-guanidinobenzoate; methanesulfonic acid CAS Name: 4-(diaminomethylideneamino)benzoic acid (4-carbamimidoyl-2-nitrophenyl) ester; methanesulfonic acid IUPAC Name: (4-carbamimidoyl-2-nitrophenyl) 4-(diaminomethylideneamino)benzoate; methanesulfonic acid Traditional Name: 4-guanidinobenzoic acid (4-amidino-2-nitro-phenyl) ester; mesylic acid Formula: C17H22N6O10S2 MolecularWeight: 534.52078

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.CS(=O)(=O)O.C1=CC(=CC=C1C(=O)OC2=C(C=C(C=C2)C(=N)N)[N+](=O)[O-])N=C(N)N

Isomeric SMILES

CS(=O)(=O)O.CS(=O)(=O)O.C1=CC(=CC=C1C(=O)OC2=C(C=C(C=C2)C(=N)N)[N+](=O)[O-])N=C(N)N

InChI

InChI=1S/C15H14N6O4.2CH4O3S/c16-13(17)9-3-6-12(11(7-9)21(23)24)25-14(22)8-1-4-10(5-2-8)20-15(18)19;2*1-5(2,3)4/h1-7H,(H3,16,17)(H4,18,19,20);2*1H3,(H,2,3,4)