[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-bromanyl-4-ethoxy-5-methoxy-phenyl)methanone

Systemtic Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-bromanyl-4-ethoxy-5-methoxy-phenyl)methanone Openeye Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-bromo-4-ethoxy-5-methoxy-phenyl)methanone CAS Name: [4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone IUPAC Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone Traditional Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-bromo-4-ethoxy-5-methoxy-phenyl)methanone Formula: C22H25BrN3O3S+ MolecularWeight: 491.4212

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1Br)C(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3)OC

Isomeric SMILES

CCOC1=C(C=C(C=C1Br)C(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3)OC

InChI

InChI=1S/C22H24BrN3O3S/c1-3-29-21-16(23)12-15(13-18(21)28-2)22(27)26-10-8-25(9-11-26)14-20-24-17-6-4-5-7-19(17)30-20/h4-7,12-13H,3,8-11,14H2,1-2H3/p+1