[1-(3-azanyl-3-oxidanylidene-propyl)-6-carbamimidoyl-naphthalen-2-yl] 4-[bis(azanyl)methylideneamino]benzoate

Systemtic Name: [1-(3-azanyl-3-oxidanylidene-propyl)-6-carbamimidoyl-naphthalen-2-yl] 4-[bis(azanyl)methylideneamino]benzoate Openeye Name: [1-(3-amino-3-oxo-propyl)-6-carbamimidoyl-2-naphthyl] 4-guanidinobenzoate CAS Name: 4-(diaminomethylideneamino)benzoic acid [1-(3-amino-3-oxopropyl)-6-carbamimidoyl-2-naphthalenyl] ester IUPAC Name: [1-(3-amino-3-oxopropyl)-6-carbamimidoylnaphthalen-2-yl] 4-(diaminomethylideneamino)benzoate Traditional Name: 4-guanidinobenzoic acid [6-amidino-1-(3-amino-3-keto-propyl)-2-naphthyl] ester Formula: C22H22N6O3 MolecularWeight: 418.44848

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)OC2=C(C3=C(C=C2)C=C(C=C3)C(=N)N)CCC(=O)N)N=C(N)N

Isomeric SMILES

C1=CC(=CC=C1C(=O)OC2=C(C3=C(C=C2)C=C(C=C3)C(=N)N)CCC(=O)N)N=C(N)N

InChI

InChI=1S/C22H22N6O3/c23-19(29)10-8-17-16-7-3-14(20(24)25)11-13(16)4-9-18(17)31-21(30)12-1-5-15(6-2-12)28-22(26)27/h1-7,9,11H,8,10H2,(H2,23,29)(H3,24,25)(H4,26,27,28)