N-[(3-tert-butyl-4-hexadecoxy-phenyl)methyl]-1-(1-methylpyridin-1-ium-2-yl)-1-methylsulfonyl-methanamine

Systemtic Name: N-[(3-tert-butyl-4-hexadecoxy-phenyl)methyl]-1-(1-methylpyridin-1-ium-2-yl)-1-methylsulfonyl-methanamine Openeye Name: N-[(3-tert-butyl-4-hexadecoxy-phenyl)methyl]-1-(1-methylpyridin-1-ium-2-yl)-1-methylsulfonyl-methanamine CAS Name: N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-1-(1-methyl-2-pyridin-1-iumyl)-1-methylsulfonylmethanamine IUPAC Name: N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-1-(1-methylpyridin-1-ium-2-yl)-1-methylsulfonylmethanamine Traditional Name: (3-tert-butyl-4-cetyloxy-benzyl)-[mesyl-(1-methylpyridin-1-ium-2-yl)methyl]amine Formula: C35H59N2O3S+ MolecularWeight: 587.91956

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)CNC(C2=CC=CC=[N+]2C)S(=O)(=O)C)C(C)(C)C

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)CNC(C2=CC=CC=[N+]2C)S(=O)(=O)C)C(C)(C)C

InChI

InChI=1S/C35H59N2O3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-40-33-25-24-30(28-31(33)35(2,3)4)29-36-34(41(6,38)39)32-23-20-21-26-37(32)5/h20-21,23-26,28,34,36H,7-19,22,27,29H2,1-6H3/q+1