6-[4-[9-phenyl-7-pyridin-4-yl-3-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]decan-5-yl]pyridin-1-ium-1-yl]hexanoic acid

Systemtic Name: 6-[4-[9-phenyl-7-pyridin-4-yl-3-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]decan-5-yl]pyridin-1-ium-1-yl]hexanoic acid Openeye Name: 6-[4-[5-phenyl-3-(4-pyridyl)-1-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]butyl]hexyl]pyridin-1-ium-1-yl]hexanoic acid CAS Name: 6-[4-[9-phenyl-7-pyridin-4-yl-3-[1-(3-sulfopropyl)-4-pyridin-1-iumyl]decan-5-yl]-1-pyridin-1-iumyl]hexanoic acid IUPAC Name: 6-[4-[9-phenyl-7-pyridin-4-yl-3-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]decan-5-yl]pyridin-1-ium-1-yl]hexanoic acid Traditional Name: 6-[4-[5-phenyl-3-(4-pyridyl)-1-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]butyl]hexyl]pyridin-1-ium-1-yl]hexanoic acid Formula: C40H53N3O5S+2 MolecularWeight: 687.93092

Click to see the large picture

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+2