2-[ethyl-[4-[(3-methyl-6-methyloxonio-2H-1,3-benzothiazol-2-yl)diazenyl]phenyl]amino]ethyl-trimethyl-azanium dithiocyanate

Systemtic Name: 2-[ethyl-[4-[(3-methyl-6-methyloxonio-2H-1,3-benzothiazol-2-yl)diazenyl]phenyl]amino]ethyl-trimethyl-azanium dithiocyanate Openeye Name: 2-[N-ethyl-4-[(3-methyl-6-methyloxonio-2H-1,3-benzothiazol-2-yl)azo]anilino]ethyl-trimethyl-ammonium dithiocyanate CAS Name: 2-[N-ethyl-4-[(3-methyl-6-methyloxonio-2H-1,3-benzothiazol-2-yl)azo]anilino]ethyl-trimethylammonium dithiocyanate IUPAC Name: 2-[N-ethyl-4-[(3-methyl-6-methyloxonio-2H-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl-trimethylazanium dithiocyanate Traditional Name: 2-[N-ethyl-4-[(3-methyl-6-methyloxonio-2H-1,3-benzothiazol-2-yl)azo]anilino]ethyl-trimethyl-ammonium dithiocyanate Formula: C24H33N7OS3 MolecularWeight: 531.76012

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CC[N+](C)(C)C)C1=CC=C(C=C1)N=NC2N(C3=C(S2)C=C(C=C3)[OH+]C)C.C(#N)[S-].C(#N)[S-]

Isomeric SMILES

CCN(CC[N+](C)(C)C)C1=CC=C(C=C1)N=NC2N(C3=C(S2)C=C(C=C3)[OH+]C)C.C(#N)[S-].C(#N)[S-]

InChI

InChI=1S/C22H32N5OS.2CHNS/c1-7-26(14-15-27(3,4)5)18-10-8-17(9-11-18)23-24-22-25(2)20-13-12-19(28-6)16-21(20)29-22;2*2-1-3/h8-13,16,22H,7,14-15H2,1-6H3;2*3H/q+1;;/p-1