2-(aminomethyl)-3-(6-ethoxyhexyl)-4-(2-pyridin-2-ylethyl)benzenecarbothioic S-acid

Systemtic Name: 2-(aminomethyl)-3-(6-ethoxyhexyl)-4-(2-pyridin-2-ylethyl)benzenecarbothioic S-acid Openeye Name: 2-(aminomethyl)-3-(6-ethoxyhexyl)-4-[2-(2-pyridyl)ethyl]benzenecarbothioic S-acid CAS Name: 2-(aminomethyl)-3-(6-ethoxyhexyl)-4-[2-(2-pyridinyl)ethyl]benzenecarbothioic S-acid IUPAC Name: 2-(aminomethyl)-3-(6-ethoxyhexyl)-4-(2-pyridin-2-ylethyl)benzenecarbothioic S-acid Traditional Name: 2-(aminomethyl)-3-(6-ethoxyhexyl)-4-[2-(2-pyridyl)ethyl]thiobenzoic acid Formula: C23H32N2O2S MolecularWeight: 400.57738

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Descriptors Computed from Structure

Canonical SMILES:

CCOCCCCCCC1=C(C=CC(=C1CN)C(=O)S)CCC2=CC=CC=N2

Isomeric SMILES

CCOCCCCCCC1=C(C=CC(=C1CN)C(=O)S)CCC2=CC=CC=N2

InChI

InChI=1S/C23H32N2O2S/c1-2-27-16-8-4-3-5-10-20-18(11-13-19-9-6-7-15-25-19)12-14-21(23(26)28)22(20)17-24/h6-7,9,12,14-15H,2-5,8,10-11,13,16-17,24H2,1H3,(H,26,28)