5-[bis(azanyl)methylideneamino]pentyl 3,4,5-trimethoxybenzoate; sulfuric acid

Systemtic Name: 5-[bis(azanyl)methylideneamino]pentyl 3,4,5-trimethoxybenzoate; sulfuric acid Openeye Name: 5-guanidinopentyl 3,4,5-trimethoxybenzoate; sulfuric acid CAS Name: sulfuric acid; 3,4,5-trimethoxybenzoic acid 5-(diaminomethylideneamino)pentyl ester IUPAC Name: 5-(diaminomethylideneamino)pentyl 3,4,5-trimethoxybenzoate; sulfuric acid Traditional Name: sulfuric acid; 3,4,5-trimethoxybenzoic acid 5-guanidinopentyl ester Formula: C16H27N3O9S MolecularWeight: 437.46528

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCCN=C(N)N.OS(=O)(=O)O

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCCN=C(N)N.OS(=O)(=O)O

InChI

InChI=1S/C16H25N3O5.H2O4S/c1-21-12-9-11(10-13(22-2)14(12)23-3)15(20)24-8-6-4-5-7-19-16(17)18;1-5(2,3)4/h9-10H,4-8H2,1-3H3,(H4,17,18,19);(H2,1,2,3,4)