(2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C68H109N3O16PS2+ — CID 11658234

About (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

(2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 11658234) has the molecular formula C68H109N3O16PS2+ and a molecular weight of 1319.73 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 11658234
• Molecular Formula: C68H109N3O16PS2+
• Molecular Weight: 1319.73 g/mol
• Exact Mass: 1318.70
• IUPAC Name: (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCOCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C68H108N3O16PS2/c1-8-11-13-15-17-19-21-23-25-27-34-40-65(73)84-53-55(87-66(74)41-35-28-26-24-22-20-18-16-14-12-9-2)54-86-88(75,76)85-50-49-83-48-46-69-64(72)39-33-30-36-47-71-61-45-43-57(90(80,81)82)52-59(61)68(6,7)63(71)38-32-29-31-37-62-67(4,5)58-51-56(89(77,78)79)42-44-60(58)70(62)10-3/h29,31-32,37-38,42-45,51-52,55H,8-28,30,33-36,39-41,46-50,53-54H2,1-7H3,(H3-,69,72,75,76,77,78,79,80,81,82)/p+1
• InChIKey: GZUZLRYPFKNLAQ-UHFFFAOYSA-O
• XLogP: 15.05
• TPSA: 261.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 49
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.73
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 11658234) is (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCOCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is GZUZLRYPFKNLAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C68H108N3O16PS2/c1-8-11-13-15-17-19-21-23-25-27-34-40-65(73)84-53-55(87-66(74)41-35-28-26-24-22-20-18-16-14-12-9-2)54-86-88(75,76)85-50-49-83-48-46-69-64(72)39-33-30-36-47-71-61-45-43-57(90(80,81)82)52-59(61)68(6,7)63(71)38-32-29-31-37-62-67(4,5)58-51-56(89(77,78)79)42-44-60(58)70(62)10-3/h29,31-32,37-38,42-45,51-52,55H,8-28,30,33-36,39-41,46-50,53-54H2,1-7H3,(H3-,69,72,75,76,77,78,79,80,81,82)/p+1.

What are the key properties of (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

(2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1319.73 g/mol, XLogP of 15.05, 49 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 11658234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).