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

Systemtic Name: 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethyl-pyridin-1-ium bromide Openeye Name: 1-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-2,3-dimethyl-pyridin-1-ium bromide CAS Name: 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide IUPAC Name: 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide Traditional Name: 1-[4-(2,4-ditert-amylphenoxy)butyl]-2,3-dimethyl-pyridin-1-ium bromide Formula: C27H42BrNO MolecularWeight: 476.53248

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C1=CC(=C(C=C1)OCCCC[N+]2=CC=CC(=C2C)C)C(C)(C)CC.[Br-]

Isomeric SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCC[N+]2=CC=CC(=C2C)C)C(C)(C)CC.[Br-]

InChI

InChI=1S/C27H42NO.BrH/c1-9-26(5,6)23-15-16-25(24(20-23)27(7,8)10-2)29-19-12-11-17-28-18-13-14-21(3)22(28)4;/h13-16,18,20H,9-12,17,19H2,1-8H3;1H/q+1;/p-1