[(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate

C47H65N4O5+ — CID 169450326

About [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate

[(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 169450326) has the molecular formula C47H65N4O5+ and a molecular weight of 766.06 g/mol. Its IUPAC name is [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 169450326
• Molecular Formula: C47H65N4O5+
• Molecular Weight: 766.06 g/mol
• Exact Mass: 765.49
• IUPAC Name: [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCOCCOCCNC(=O)OC3/C=C\CCCCC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C47H64N4O5/c1-46(2)38-23-16-18-25-40(38)50(5)42(46)27-13-9-14-28-43-47(3,4)39-24-17-19-26-41(39)51(43)32-20-10-15-29-44(52)48-30-33-54-35-36-55-34-31-49-45(53)56-37-21-11-7-6-8-12-22-37/h9,11,13-14,16-19,21,23-28,37H,6-8,10,12,15,20,22,29-36H2,1-5H3,(H-,48,49,52,53)/p+1/b21-11-
• InChIKey: LXRVKQQIZJHYOH-NHDPSOOVSA-O
• XLogP: 8.81
• TPSA: 92.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.06
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate (CID 169450326) is [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate is C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCOCCOCCNC(=O)OC3/C=C\CCCCC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is LXRVKQQIZJHYOH-NHDPSOOVSA-O. The full InChI is InChI=1S/C47H64N4O5/c1-46(2)38-23-16-18-25-40(38)50(5)42(46)27-13-9-14-28-43-47(3,4)39-24-17-19-26-41(39)51(43)32-20-10-15-29-44(52)48-30-33-54-35-36-55-34-31-49-45(53)56-37-21-11-7-6-8-12-22-37/h9,11,13-14,16-19,21,23-28,37H,6-8,10,12,15,20,22,29-36H2,1-5H3,(H-,48,49,52,53)/p+1/b21-11-.

What are the key properties of [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?

[(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 766.06 g/mol, XLogP of 8.81, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 169450326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).