[1-ethylsulfonyl-1-[4-[4-(phenylmethyl)phenoxy]phenyl]-2H-pyridin-1-ium-6-yl]methanamine

Systemtic Name: [1-ethylsulfonyl-1-[4-[4-(phenylmethyl)phenoxy]phenyl]-2H-pyridin-1-ium-6-yl]methanamine Openeye Name: [1-[4-(4-benzylphenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-6-yl]methanamine CAS Name: [1-ethylsulfonyl-1-[4-[4-(phenylmethyl)phenoxy]phenyl]-2H-pyridin-1-ium-6-yl]methanamine IUPAC Name: [1-[4-(4-benzylphenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-6-yl]methanamine Traditional Name: [1-[4-(4-benzylphenoxy)phenyl]-1-esyl-2H-pyridin-1-ium-6-yl]methylamine Formula: C27H29N2O3S+ MolecularWeight: 461.59576

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)[N+]1(CC=CC=C1CN)C2=CC=C(C=C2)OC3=CC=C(C=C3)CC4=CC=CC=C4

Isomeric SMILES

CCS(=O)(=O)[N+]1(CC=CC=C1CN)C2=CC=C(C=C2)OC3=CC=C(C=C3)CC4=CC=CC=C4

InChI

InChI=1S/C27H29N2O3S/c1-2-33(30,31)29(19-7-6-10-25(29)21-28)24-13-17-27(18-14-24)32-26-15-11-23(12-16-26)20-22-8-4-3-5-9-22/h3-18H,2,19-21,28H2,1H3/q+1