12-[(2Z)-3,3-dimethyl-5-[2-(4-sulfophenyl)ethynyl]-2-[(E)-3-[3,3,7-trimethyl-5-[2-(4-sulfophenyl)ethynyl]pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-7-yl]dodecanoic acid

Systemtic Name: 12-[(2Z)-3,3-dimethyl-5-[2-(4-sulfophenyl)ethynyl]-2-[(E)-3-[3,3,7-trimethyl-5-[2-(4-sulfophenyl)ethynyl]pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-7-yl]dodecanoic acid Openeye Name: 12-[(2Z)-3,3-dimethyl-5-[2-(4-sulfophenyl)ethynyl]-2-[(E)-3-[3,3,7-trimethyl-5-[2-(4-sulfophenyl)ethynyl]pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-7-yl]dodecanoic acid CAS Name: 12-[(2Z)-3,3-dimethyl-5-[2-(4-sulfophenyl)ethynyl]-2-[(E)-3-[3,3,7-trimethyl-5-[2-(4-sulfophenyl)ethynyl]-2-pyrrolo[2,3-b]pyridin-7-iumyl]prop-2-enylidene]-7-pyrrolo[2,3-b]pyridinyl]dodecanoic acid IUPAC Name: 12-[(2Z)-3,3-dimethyl-5-[2-(4-sulfophenyl)ethynyl]-2-[(E)-3-[3,3,7-trimethyl-5-[2-(4-sulfophenyl)ethynyl]pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-7-yl]dodecanoic acid Traditional Name: 12-[(2Z)-3,3-dimethyl-5-[2-(4-sulfophenyl)ethynyl]-2-[(E)-3-[3,3,7-trimethyl-5-[2-(4-sulfophenyl)ethynyl]pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-7-yl]lauric acid Formula: C50H55N4O8S2+ MolecularWeight: 904.1237

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC(=CN(C2=NC1=CC=CC3=NC4=C(C3(C)C)C=C(C=[N+]4C)C#CC5=CC=C(C=C5)S(=O)(=O)O)CCCCCCCCCCCC(=O)O)C#CC6=CC=C(C=C6)S(=O)(=O)O)C

Isomeric SMILES

CC\1(C2=CC(=CN(C2=N/C1=C\C=C\C3=NC4=C(C3(C)C)C=C(C=[N+]4C)C#CC5=CC=C(C=C5)S(=O)(=O)O)CCCCCCCCCCCC(=O)O)C#CC6=CC=C(C=C6)S(=O)(=O)O)C

InChI

InChI=1S/C50H54N4O8S2/c1-49(2)42-32-38(21-19-36-23-27-40(28-24-36)63(57,58)59)34-53(5)47(42)51-44(49)16-15-17-45-50(3,4)43-33-39(22-20-37-25-29-41(30-26-37)64(60,61)62)35-54(48(43)52-45)31-14-12-10-8-6-7-9-11-13-18-46(55)56/h15-17,23-30,32-35H,6-14,18,31H2,1-5H3,(H2-,55,56,57,58,59,60,61,62)/p+1