sodium 11-(1-pyridin-3-ylethoxy)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

Systemtic Name: sodium 11-(1-pyridin-3-ylethoxy)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Openeye Name: sodium 11-[1-(3-pyridyl)ethoxy]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid CAS Name: sodium 11-[1-(3-pyridinyl)ethoxy]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid IUPAC Name: sodium 11-(1-pyridin-3-ylethoxy)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Traditional Name: sodium 11-[1-(3-pyridyl)ethoxy]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid Formula: C22H19NNaO4+ MolecularWeight: 384.38033

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CN=CC=C1)OC2C3=CC=CC=C3COC4=C2C=C(C=C4)C(=O)O.[Na+]

Isomeric SMILES

CC(C1=CN=CC=C1)OC2C3=CC=CC=C3COC4=C2C=C(C=C4)C(=O)O.[Na+]

InChI

InChI=1S/C22H19NO4.Na/c1-14(16-6-4-10-23-12-16)27-21-18-7-3-2-5-17(18)13-26-20-9-8-15(22(24)25)11-19(20)21;/h2-12,14,21H,13H2,1H3,(H,24,25);/q;+1