1-[4-[(3,4-dimethoxyphenyl)methyl]-3-propyl-phenyl]piperazin-1-ium-1-sulfonic acid

Systemtic Name: 1-[4-[(3,4-dimethoxyphenyl)methyl]-3-propyl-phenyl]piperazin-1-ium-1-sulfonic acid Openeye Name: 1-[4-[(3,4-dimethoxyphenyl)methyl]-3-propyl-phenyl]piperazin-1-ium-1-sulfonic acid CAS Name: 1-[4-[(3,4-dimethoxyphenyl)methyl]-3-propylphenyl]-1-piperazin-1-iumsulfonic acid IUPAC Name: 1-[4-[(3,4-dimethoxyphenyl)methyl]-3-propylphenyl]piperazin-1-ium-1-sulfonic acid Traditional Name: 1-(3-propyl-4-veratryl-phenyl)piperazin-1-ium-1-sulfonic acid Formula: C22H31N2O5S+ MolecularWeight: 435.55694

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C=CC(=C1)[N+]2(CCNCC2)S(=O)(=O)O)CC3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CCCC1=C(C=CC(=C1)[N+]2(CCNCC2)S(=O)(=O)O)CC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C22H30N2O5S/c1-4-5-18-16-20(24(30(25,26)27)12-10-23-11-13-24)8-7-19(18)14-17-6-9-21(28-2)22(15-17)29-3/h6-9,15-16,23H,4-5,10-14H2,1-3H3/p+1