3-[6-[(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]hexanoylamino]propanoic acid

Systemtic Name: 3-[6-[(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]hexanoylamino]propanoic acid Openeye Name: 3-[6-[(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]hexanoylamino]propanoic acid CAS Name: 3-[[6-[(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]-1-oxohexyl]amino]propanoic acid IUPAC Name: 3-[6-[(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]hexanoylamino]propanoic acid Traditional Name: 3-[6-[(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]hexanoylamino]propionic acid Formula: C47H48N5O9S2+ MolecularWeight: 891.04212

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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)CCCCCC(=O)NCCC(=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)CCCCCC(=O)NCCC(=O)O)C#CC6=CC=C(C=C6)S(=O)(=O)O)C

InChI

InChI=1S/C47H47N5O9S2/c1-46(2)38-28-34(15-13-32-17-21-36(22-18-32)62(56,57)58)30-51(5)44(38)49-40(46)10-9-11-41-47(3,4)39-29-35(16-14-33-19-23-37(24-20-33)63(59,60)61)31-52(45(39)50-41)27-8-6-7-12-42(53)48-26-25-43(54)55/h9-11,17-24,28-31H,6-8,12,25-27H2,1-5H3,(H3-,48,53,54,55,56,57,58,59,60,61)/p+1