3-[2-[(3-cyano-8-methyl-quinolin-1-ium-2-yl)amino]ethylcarbamothioylamino]propyl-diethyl-azanium

Systemtic Name: 3-[2-[(3-cyano-8-methyl-quinolin-1-ium-2-yl)amino]ethylcarbamothioylamino]propyl-diethyl-azanium Openeye Name: 3-[2-[(3-cyano-8-methyl-quinolin-1-ium-2-yl)amino]ethylcarbamothioylamino]propyl-diethyl-ammonium CAS Name: 3-[[[2-[(3-cyano-8-methyl-2-quinolin-1-iumyl)amino]ethylamino]-sulfanylidenemethyl]amino]propyl-diethylammonium IUPAC Name: 3-[2-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]ethylcarbamothioylamino]propyl-diethylazanium Traditional Name: 3-[2-[(3-cyano-8-methyl-quinolin-1-ium-2-yl)amino]ethylthiocarbamoylamino]propyl-diethyl-ammonium Formula: C21H32N6S+2 MolecularWeight: 400.58398

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CCCNC(=S)NCCNC1=[NH+]C2=C(C=CC=C2C)C=C1C#N

Isomeric SMILES

CC[NH+](CC)CCCNC(=S)NCCNC1=[NH+]C2=C(C=CC=C2C)C=C1C#N

InChI

InChI=1S/C21H30N6S/c1-4-27(5-2)13-7-10-24-21(28)25-12-11-23-20-18(15-22)14-17-9-6-8-16(3)19(17)26-20/h6,8-9,14H,4-5,7,10-13H2,1-3H3,(H,23,26)(H2,24,25,28)/p+2