3-[2-[5-(1,3-benzodioxol-5-yl)-3-[4-[bis(fluoranyl)methyl]-5-chloranyl-1,3-thiazol-2-yl]-1,2,3,4-tetrazol-3-ium-2-yl]phenoxy]propyl-trimethyl-azanium bromide tetrafluoroborate

Systemtic Name: 3-[2-[5-(1,3-benzodioxol-5-yl)-3-[4-[bis(fluoranyl)methyl]-5-chloranyl-1,3-thiazol-2-yl]-1,2,3,4-tetrazol-3-ium-2-yl]phenoxy]propyl-trimethyl-azanium bromide tetrafluoroborate Openeye Name: 3-[2-[5-(1,3-benzodioxol-5-yl)-3-[5-chloro-4-(difluoromethyl)thiazol-2-yl]tetrazol-3-ium-2-yl]phenoxy]propyl-trimethyl-ammonium bromide tetrafluoroborate CAS Name: 3-[2-[5-(1,3-benzodioxol-5-yl)-3-[5-chloro-4-(difluoromethyl)-2-thiazolyl]-2-tetrazol-3-iumyl]phenoxy]propyl-trimethylammonium bromide tetrafluoroborate IUPAC Name: 3-[2-[5-(1,3-benzodioxol-5-yl)-3-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]tetrazol-3-ium-2-yl]phenoxy]propyl-trimethylazanium bromide tetrafluoroborate Traditional Name: 3-[2-[5-(1,3-benzodioxol-5-yl)-3-[5-chloro-4-(difluoromethyl)thiazol-2-yl]tetrazol-3-ium-2-yl]phenoxy]propyl-trimethyl-ammonium bromide tetrafluoroborate Formula: C24H25BBrClF6N6O3S MolecularWeight: 717.717119

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

[B-](F)(F)(F)F.C[N+](C)(C)CCCOC1=CC=CC=C1N2N=C(N=[N+]2C3=NC(=C(S3)Cl)C(F)F)C4=CC5=C(C=C4)OCO5.[Br-]

Isomeric SMILES

[B-](F)(F)(F)F.C[N+](C)(C)CCCOC1=CC=CC=C1N2N=C(N=[N+]2C3=NC(=C(S3)Cl)C(F)F)C4=CC5=C(C=C4)OCO5.[Br-]

InChI

InChI=1S/C24H25ClF2N6O3S.BF4.BrH/c1-33(2,3)11-6-12-34-17-8-5-4-7-16(17)31-29-23(15-9-10-18-19(13-15)36-14-35-18)30-32(31)24-28-20(22(26)27)21(25)37-24;2-1(3,4)5;/h4-5,7-10,13,22H,6,11-12,14H2,1-3H3;;1H/q+2;-1;/p-1