6,7-dimethoxy-3-(3-methoxypropyl)-2-(phenylmethylsulfanyl)quinazolin-3-ium-4-amine

Systemtic Name: 6,7-dimethoxy-3-(3-methoxypropyl)-2-(phenylmethylsulfanyl)quinazolin-3-ium-4-amine Openeye Name: 2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-3-ium-4-amine CAS Name: 6,7-dimethoxy-3-(3-methoxypropyl)-2-(phenylmethylthio)-4-quinazolin-3-iumamine IUPAC Name: 2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-3-ium-4-amine Traditional Name: [2-(benzylthio)-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-3-ium-4-yl]amine Formula: C21H26N3O3S+ MolecularWeight: 400.51444

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Descriptors Computed from Structure

Canonical SMILES:

COCCC[N+]1=C(C2=CC(=C(C=C2N=C1SCC3=CC=CC=C3)OC)OC)N

Isomeric SMILES

COCCC[N+]1=C(C2=CC(=C(C=C2N=C1SCC3=CC=CC=C3)OC)OC)N

InChI

InChI=1S/C21H25N3O3S/c1-25-11-7-10-24-20(22)16-12-18(26-2)19(27-3)13-17(16)23-21(24)28-14-15-8-5-4-6-9-15/h4-6,8-9,12-13,22H,7,10-11,14H2,1-3H3/p+1