3-[4-[5-[1-(6-oxidanyl-6-oxidanylidene-hexyl)pyridin-1-ium-4-yl]-9-phenyl-7-pyridin-4-yl-decan-3-yl]pyridin-1-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[4-[5-[1-(6-oxidanyl-6-oxidanylidene-hexyl)pyridin-1-ium-4-yl]-9-phenyl-7-pyridin-4-yl-decan-3-yl]pyridin-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[4-[1-ethyl-3-[1-(6-hydroxy-6-oxo-hexyl)pyridin-1-ium-4-yl]-7-phenyl-5-(4-pyridyl)octyl]pyridin-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[4-[5-[1-(6-hydroxy-6-oxohexyl)-4-pyridin-1-iumyl]-9-phenyl-7-pyridin-4-yldecan-3-yl]-1-pyridin-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[4-[5-[1-(6-hydroxy-6-oxohexyl)pyridin-1-ium-4-yl]-9-phenyl-7-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[4-[1-ethyl-3-[1-(6-hydroxy-6-keto-hexyl)pyridin-1-ium-4-yl]-7-phenyl-5-(4-pyridyl)octyl]pyridin-1-ium-1-yl]propane-1-sulfonate Formula: C40H52N3O5S+ MolecularWeight: 686.92298

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(CC(CC(C)C1=CC=CC=C1)C2=CC=NC=C2)C3=CC=[N+](C=C3)CCCCCC(=O)O)C4=CC=[N+](C=C4)CCCS(=O)(=O)[O-]

Isomeric SMILES

CCC(CC(CC(CC(C)C1=CC=CC=C1)C2=CC=NC=C2)C3=CC=[N+](C=C3)CCCCCC(=O)O)C4=CC=[N+](C=C4)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C40H51N3O5S/c1-3-33(36-16-24-43(25-17-36)23-10-28-49(46,47)48)30-39(37-18-26-42(27-19-37)22-9-5-8-13-40(44)45)31-38(35-14-20-41-21-15-35)29-32(2)34-11-6-4-7-12-34/h4,6-7,11-12,14-21,24-27,32-33,38-39H,3,5,8-10,13,22-23,28-31H2,1-2H3/p+1