1-[3-[2-(3,3-dimethylbut-1-ynyl)phenyl]prop-2-ynyl]-N,N-dimethyl-pyridin-1-ium-4-amine; methanesulfonate

Systemtic Name: 1-[3-[2-(3,3-dimethylbut-1-ynyl)phenyl]prop-2-ynyl]-N,N-dimethyl-pyridin-1-ium-4-amine; methanesulfonate Openeye Name: 1-[3-[2-(3,3-dimethylbut-1-ynyl)phenyl]prop-2-ynyl]-N,N-dimethyl-pyridin-1-ium-4-amine; methanesulfonate CAS Name: 1-[3-[2-(3,3-dimethylbut-1-ynyl)phenyl]prop-2-ynyl]-N,N-dimethyl-4-pyridin-1-iumamine; methanesulfonate IUPAC Name: 1-[3-[2-(3,3-dimethylbut-1-ynyl)phenyl]prop-2-ynyl]-N,N-dimethylpyridin-1-ium-4-amine; methanesulfonate Traditional Name: [1-[3-[2-(3,3-dimethylbut-1-ynyl)phenyl]prop-2-ynyl]pyridin-1-ium-4-yl]-dimethyl-amine mesylate Formula: C23H28N2O3S MolecularWeight: 412.54502

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C#CC1=CC=CC=C1C#CC[N+]2=CC=C(C=C2)N(C)C.CS(=O)(=O)[O-]

Isomeric SMILES

CC(C)(C)C#CC1=CC=CC=C1C#CC[N+]2=CC=C(C=C2)N(C)C.CS(=O)(=O)[O-]

InChI

InChI=1S/C22H25N2.CH4O3S/c1-22(2,3)15-12-20-10-7-6-9-19(20)11-8-16-24-17-13-21(14-18-24)23(4)5;1-5(2,3)4/h6-7,9-10,13-14,17-18H,16H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1