4-methylbenzenesulfonate; 4-(phenylmethyl)-1-[4-[4-(phenylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium

Systemtic Name: 4-methylbenzenesulfonate; 4-(phenylmethyl)-1-[4-[4-(phenylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium Openeye Name: 4-benzyl-1-[4-(4-benzylpyridin-1-ium-1-yl)butyl]pyridin-1-ium; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 4-(phenylmethyl)-1-[4-[4-(phenylmethyl)-1-pyridin-1-iumyl]butyl]pyridin-1-ium IUPAC Name: 4-benzyl-1-[4-(4-benzylpyridin-1-ium-1-yl)butyl]pyridin-1-ium; 4-methylbenzenesulfonate Traditional Name: 4-benzyl-1-[4-(4-benzylpyridin-1-ium-1-yl)butyl]pyridin-1-ium ditosylate Formula: C42H44N2O6S2 MolecularWeight: 736.93856

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)CC2=CC=[N+](C=C2)CCCC[N+]3=CC=C(C=C3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)CC2=CC=[N+](C=C2)CCCC[N+]3=CC=C(C=C3)CC4=CC=CC=C4

InChI

InChI=1S/C28H30N2.2C7H8O3S/c1-3-9-25(10-4-1)23-27-13-19-29(20-14-27)17-7-8-18-30-21-15-28(16-22-30)24-26-11-5-2-6-12-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-6,9-16,19-22H,7-8,17-18,23-24H2;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2