1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methyl-benzimidazol-3-ium bromide

Systemtic Name: 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methyl-benzimidazol-3-ium bromide Openeye Name: 1-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-3-methyl-benzimidazol-3-ium bromide CAS Name: 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylbenzimidazol-3-ium bromide IUPAC Name: 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylbenzimidazol-3-ium bromide Traditional Name: 1-[4-(2,4-ditert-amylphenoxy)butyl]-3-methyl-benzimidazol-3-ium bromide Formula: C28H41BrN2O MolecularWeight: 501.54194

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C1=CC(=C(C=C1)OCCCCN2C=[N+](C3=CC=CC=C32)C)C(C)(C)CC.[Br-]

Isomeric SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCCN2C=[N+](C3=CC=CC=C32)C)C(C)(C)CC.[Br-]

InChI

InChI=1S/C28H41N2O.BrH/c1-8-27(3,4)22-16-17-26(23(20-22)28(5,6)9-2)31-19-13-12-18-30-21-29(7)24-14-10-11-15-25(24)30;/h10-11,14-17,20-21H,8-9,12-13,18-19H2,1-7H3;1H/q+1;/p-1