[4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenyl] 4-[bis(azanyl)methylideneamino]benzoate

Systemtic Name: [4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenyl] 4-[bis(azanyl)methylideneamino]benzoate Openeye Name: [4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenyl] 4-guanidinobenzoate CAS Name: 4-(diaminomethylideneamino)benzoic acid [4-nitro-2-(1-pyridin-1-iumylmethyl)phenyl] ester IUPAC Name: [4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenyl] 4-(diaminomethylideneamino)benzoate Traditional Name: 4-guanidinobenzoic acid [4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenyl] ester Formula: C20H18N5O4+ MolecularWeight: 392.38802

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C=C1)CC2=C(C=CC(=C2)[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)N=C(N)N

Isomeric SMILES

C1=CC=[N+](C=C1)CC2=C(C=CC(=C2)[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)N=C(N)N

InChI

InChI=1S/C20H17N5O4/c21-20(22)23-16-6-4-14(5-7-16)19(26)29-18-9-8-17(25(27)28)12-15(18)13-24-10-2-1-3-11-24/h1-12H,13H2,(H3-,21,22,23,26)/p+1