2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol

C39H54N5O6+ — CID 171034084

About 2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol

2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol (PubChem CID 171034084) has the molecular formula C39H54N5O6+ and a molecular weight of 688.89 g/mol. Its IUPAC name is 2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol
• PubChem CID: 171034084
• Molecular Formula: C39H54N5O6+
• Molecular Weight: 688.89 g/mol
• Exact Mass: 688.41
• IUPAC Name: 2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol
• SMILES: CC1(C)C(/C=C\C=C\C=C2\N(CCOCCOCCOCCN=[N+]=[N-])c3ccccc3C2(C)C)=[N+](CCOCCOCCO)c2ccccc21
• InChI: InChI=1S/C39H54N5O6/c1-38(2)32-12-8-10-14-34(32)43(19-23-47-27-29-49-25-21-45)36(38)16-6-5-7-17-37-39(3,4)33-13-9-11-15-35(33)44(37)20-24-48-28-31-50-30-26-46-22-18-41-42-40/h5-17,45H,18-31H2,1-4H3/q+1
• InChIKey: IUZIWSNATIPAMS-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 121.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.89
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol (CID 171034084) is 2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol is CC1(C)C(/C=C\C=C\C=C2\N(CCOCCOCCOCCN=[N+]=[N-])c3ccccc3C2(C)C)=[N+](CCOCCOCCO)c2ccccc21.

What is the InChIKey of 2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol?

The InChIKey is IUZIWSNATIPAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N5O6/c1-38(2)32-12-8-10-14-34(32)43(19-23-47-27-29-49-25-21-45)36(38)16-6-5-7-17-37-39(3,4)33-13-9-11-15-35(33)44(37)20-24-48-28-31-50-30-26-46-22-18-41-42-40/h5-17,45H,18-31H2,1-4H3/q+1.

What are the key properties of 2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol?

2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol has a molecular weight of 688.89 g/mol, XLogP of 6.24, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 171034084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).