3-[4-(7-phenyl-5-pyridin-4-yl-octan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[4-(7-phenyl-5-pyridin-4-yl-octan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[4-[1-ethyl-5-phenyl-3-(4-pyridyl)hexyl]pyridin-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)-1-pyridin-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[4-[1-ethyl-5-phenyl-3-(4-pyridyl)hexyl]pyridin-1-ium-1-yl]propane-1-sulfonate Formula: C27H34N2O3S MolecularWeight: 466.63546

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(CC(C)C1=CC=CC=C1)C2=CC=NC=C2)C3=CC=[N+](C=C3)CCCS(=O)(=O)[O-]

Isomeric SMILES

CCC(CC(CC(C)C1=CC=CC=C1)C2=CC=NC=C2)C3=CC=[N+](C=C3)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C27H34N2O3S/c1-3-23(26-12-17-29(18-13-26)16-7-19-33(30,31)32)21-27(25-10-14-28-15-11-25)20-22(2)24-8-5-4-6-9-24/h4-6,8-15,17-18,22-23,27H,3,7,16,19-21H2,1-2H3