3-(3-imidazol-1-ylpropyl)-6,7-dimethoxy-2-(2-methylpropylsulfanyl)quinazolin-3-ium-4-amine

Systemtic Name: 3-(3-imidazol-1-ylpropyl)-6,7-dimethoxy-2-(2-methylpropylsulfanyl)quinazolin-3-ium-4-amine Openeye Name: 3-(3-imidazol-1-ylpropyl)-2-isobutylsulfanyl-6,7-dimethoxy-quinazolin-3-ium-4-amine CAS Name: 3-[3-(1-imidazolyl)propyl]-6,7-dimethoxy-2-(2-methylpropylthio)-4-quinazolin-3-iumamine IUPAC Name: 3-(3-imidazol-1-ylpropyl)-6,7-dimethoxy-2-(2-methylpropylsulfanyl)quinazolin-3-ium-4-amine Traditional Name: [3-(3-imidazol-1-ylpropyl)-2-(isobutylthio)-6,7-dimethoxy-quinazolin-3-ium-4-yl]amine Formula: C20H28N5O2S+ MolecularWeight: 402.53362

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CSC1=NC2=CC(=C(C=C2C(=[N+]1CCCN3C=CN=C3)N)OC)OC

Isomeric SMILES

CC(C)CSC1=NC2=CC(=C(C=C2C(=[N+]1CCCN3C=CN=C3)N)OC)OC

InChI

InChI=1S/C20H27N5O2S/c1-14(2)12-28-20-23-16-11-18(27-4)17(26-3)10-15(16)19(21)25(20)8-5-7-24-9-6-22-13-24/h6,9-11,13-14,21H,5,7-8,12H2,1-4H3/p+1