2-[(4-ethoxycarbonylphenyl)carbamothioyl-(1-pyridin-4-ylethyl)amino]ethyl-dimethyl-azanium

Systemtic Name: 2-[(4-ethoxycarbonylphenyl)carbamothioyl-(1-pyridin-4-ylethyl)amino]ethyl-dimethyl-azanium Openeye Name: 2-[(4-ethoxycarbonylphenyl)carbamothioyl-[1-(4-pyridyl)ethyl]amino]ethyl-dimethyl-ammonium CAS Name: 2-[[(4-ethoxycarbonylanilino)-sulfanylidenemethyl]-(1-pyridin-4-ylethyl)amino]ethyl-dimethylammonium IUPAC Name: 2-[(4-ethoxycarbonylphenyl)carbamothioyl-(1-pyridin-4-ylethyl)amino]ethyl-dimethylazanium Traditional Name: 2-[(4-carbethoxyphenyl)thiocarbamoyl-[1-(4-pyridyl)ethyl]amino]ethyl-dimethyl-ammonium Formula: C21H29N4O2S+ MolecularWeight: 401.54556

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CC[NH+](C)C)C(C)C2=CC=NC=C2

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CC[NH+](C)C)C(C)C2=CC=NC=C2

InChI

InChI=1S/C21H28N4O2S/c1-5-27-20(26)18-6-8-19(9-7-18)23-21(28)25(15-14-24(3)4)16(2)17-10-12-22-13-11-17/h6-13,16H,5,14-15H2,1-4H3,(H,23,28)/p+1