3-[4-[5-[1-(2-oxidanylbutyl)pyridin-1-ium-4-yl]-9-phenyl-7-pyridin-4-yl-decan-3-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

Systemtic Name: 3-[4-[5-[1-(2-oxidanylbutyl)pyridin-1-ium-4-yl]-9-phenyl-7-pyridin-4-yl-decan-3-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid Openeye Name: 3-[4-[1-ethyl-3-[1-(2-hydroxybutyl)pyridin-1-ium-4-yl]-7-phenyl-5-(4-pyridyl)octyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid CAS Name: 3-[4-[5-[1-(2-hydroxybutyl)-4-pyridin-1-iumyl]-9-phenyl-7-pyridin-4-yldecan-3-yl]-1-pyridin-1-iumyl]-1-propanesulfonic acid IUPAC Name: 3-[4-[5-[1-(2-hydroxybutyl)pyridin-1-ium-4-yl]-9-phenyl-7-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid Traditional Name: 3-[4-[1-ethyl-3-[1-(2-hydroxybutyl)pyridin-1-ium-4-yl]-7-phenyl-5-(4-pyridyl)octyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid Formula: C38H51N3O4S+2 MolecularWeight: 645.89424

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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)CC(CC)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)CC(CC)O)C4=CC=[N+](C=C4)CCCS(=O)(=O)O

InChI

InChI=1S/C38H50N3O4S/c1-4-31(34-14-21-40(22-15-34)20-9-25-46(43,44)45)27-37(35-16-23-41(24-17-35)29-38(42)5-2)28-36(33-12-18-39-19-13-33)26-30(3)32-10-7-6-8-11-32/h6-8,10-19,21-24,30-31,36-38,42H,4-5,9,20,25-29H2,1-3H3/q+1/p+1