3-[2-[(3-cyano-6-ethoxy-quinolin-2-yl)amino]ethylcarbamothioylamino]propyl-dimethyl-azanium

Systemtic Name: 3-[2-[(3-cyano-6-ethoxy-quinolin-2-yl)amino]ethylcarbamothioylamino]propyl-dimethyl-azanium Openeye Name: 3-[2-[(3-cyano-6-ethoxy-2-quinolyl)amino]ethylcarbamothioylamino]propyl-dimethyl-ammonium CAS Name: 3-[[[2-[(3-cyano-6-ethoxy-2-quinolinyl)amino]ethylamino]-sulfanylidenemethyl]amino]propyl-dimethylammonium IUPAC Name: 3-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethylcarbamothioylamino]propyl-dimethylazanium Traditional Name: 3-[2-[(3-cyano-6-ethoxy-2-quinolyl)amino]ethylthiocarbamoylamino]propyl-dimethyl-ammonium Formula: C20H29N6OS+ MolecularWeight: 401.54886

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C=C1)N=C(C(=C2)C#N)NCCNC(=S)NCCC[NH+](C)C

Isomeric SMILES

CCOC1=CC2=C(C=C1)N=C(C(=C2)C#N)NCCNC(=S)NCCC[NH+](C)C

InChI

InChI=1S/C20H28N6OS/c1-4-27-17-6-7-18-15(13-17)12-16(14-21)19(25-18)22-9-10-24-20(28)23-8-5-11-26(2)3/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,22,25)(H2,23,24,28)/p+1