(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C62H75FN7O18S4+ — CID 155551187

About (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 155551187) has the molecular formula C62H75FN7O18S4+ and a molecular weight of 1353.58 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 155551187
• Molecular Formula: C62H75FN7O18S4+
• Molecular Weight: 1353.58 g/mol
• Exact Mass: 1352.40
• IUPAC Name: (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCOCCOCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C62H74FN7O18S4/c1-61(2)49-40-44(91(81,82)83)20-23-53(49)69(27-12-36-89(75,76)77)55(61)16-6-4-7-17-56-62(3,50-41-45(92(84,85)86)21-24-54(50)70(56)28-13-37-90(78,79)80)25-11-5-8-18-57(71)64-26-33-87-34-35-88-42-58(72)67-29-31-68(32-30-67)60(74)48-38-43(19-22-51(48)63)39-52-46-14-9-10-15-47(46)59(73)66-65-52/h4,6-7,9-10,14-17,19-24,38,40-41H,5,8,11-13,18,25-37,39,42H2,1-3H3,(H5-,64,66,71,73,75,76,77,78,79,80,81,82,83,84,85,86)/p+1
• InChIKey: OFZPDDXVINDXNJ-UHFFFAOYSA-O
• XLogP: 5.94
• TPSA: 357.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1353.58
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 155551187) is (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCOCCOCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is OFZPDDXVINDXNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H74FN7O18S4/c1-61(2)49-40-44(91(81,82)83)20-23-53(49)69(27-12-36-89(75,76)77)55(61)16-6-4-7-17-56-62(3,50-41-45(92(84,85)86)21-24-54(50)70(56)28-13-37-90(78,79)80)25-11-5-8-18-57(71)64-26-33-87-34-35-88-42-58(72)67-29-31-68(32-30-67)60(74)48-38-43(19-22-51(48)63)39-52-46-14-9-10-15-47(46)59(73)66-65-52/h4,6-7,9-10,14-17,19-24,38,40-41H,5,8,11-13,18,25-37,39,42H2,1-3H3,(H5-,64,66,71,73,75,76,77,78,79,80,81,82,83,84,85,86)/p+1.

What are the key properties of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1353.58 g/mol, XLogP of 5.94, 30 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 155551187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).