1-[5-[2-(3-carbamimidoylphenyl)-3-oxidanylidene-1,4-benzoxazin-4-yl]pentyl]piperidine-4-sulfonic acid

Systemtic Name: 1-[5-[2-(3-carbamimidoylphenyl)-3-oxidanylidene-1,4-benzoxazin-4-yl]pentyl]piperidine-4-sulfonic acid Openeye Name: 1-[5-[2-(3-carbamimidoylphenyl)-3-oxo-1,4-benzoxazin-4-yl]pentyl]piperidine-4-sulfonic acid CAS Name: 1-[5-[2-(3-carbamimidoylphenyl)-3-oxo-1,4-benzoxazin-4-yl]pentyl]-4-piperidinesulfonic acid IUPAC Name: 1-[5-[2-(3-carbamimidoylphenyl)-3-oxo-1,4-benzoxazin-4-yl]pentyl]piperidine-4-sulfonic acid Traditional Name: 1-[5-[2-(3-amidinophenyl)-3-keto-1,4-benzoxazin-4-yl]pentyl]piperidine-4-sulfonic acid Formula: C25H32N4O5S MolecularWeight: 500.61038

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1S(=O)(=O)O)CCCCCN2C3=CC=CC=C3OC(C2=O)C4=CC=CC(=C4)C(=N)N

Isomeric SMILES

C1CN(CCC1S(=O)(=O)O)CCCCCN2C3=CC=CC=C3OC(C2=O)C4=CC=CC(=C4)C(=N)N

InChI

InChI=1S/C25H32N4O5S/c26-24(27)19-8-6-7-18(17-19)23-25(30)29(21-9-2-3-10-22(21)34-23)14-5-1-4-13-28-15-11-20(12-16-28)35(31,32)33/h2-3,6-10,17,20,23H,1,4-5,11-16H2,(H3,26,27)(H,31,32,33)