2-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride

C46H68ClN5O10 — CID 119058321

About 2-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride

2-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride (PubChem CID 119058321) has the molecular formula C46H68ClN5O10 and a molecular weight of 886.53 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride
• PubChem CID: 119058321
• Molecular Formula: C46H68ClN5O10
• Molecular Weight: 886.53 g/mol
• Exact Mass: 885.47
• IUPAC Name: 2-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride
• SMILES: COCCOCCOCCOCCOc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1/N(C)c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc3C1(C)C)=[N+]2C.[Cl-]
• InChI: InChI=1S/C46H68N5O10.ClH/c1-45(2)39-35-37(60-33-31-58-29-27-56-24-23-54-20-19-52-7)13-15-41(39)50(5)43(45)11-9-8-10-12-44-46(3,4)40-36-38(14-16-42(40)51(44)6)61-34-32-59-30-28-57-26-25-55-22-21-53-18-17-48-49-47;/h8-16,35-36H,17-34H2,1-7H3;1H/q+1;/p-1
• InChIKey: CKLDNAAAZOJWFY-UHFFFAOYSA-M
• XLogP: 3.95
• TPSA: 147.31 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.53
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride?

The IUPAC name of 2-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride (CID 119058321) is 2-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride.

What is the SMILES notation for 2-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride?

The canonical SMILES for 2-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride is COCCOCCOCCOCCOc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1/N(C)c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc3C1(C)C)=[N+]2C.[Cl-].

What is the InChIKey of 2-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride?

The InChIKey is CKLDNAAAZOJWFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H68N5O10.ClH/c1-45(2)39-35-37(60-33-31-58-29-27-56-24-23-54-20-19-52-7)13-15-41(39)50(5)43(45)11-9-8-10-12-44-46(3,4)40-36-38(14-16-42(40)51(44)6)61-34-32-59-30-28-57-26-25-55-22-21-53-18-17-48-49-47;/h8-16,35-36H,17-34H2,1-7H3;1H/q+1;/p-1.

What are the key properties of 2-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride?

2-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride has a molecular weight of 886.53 g/mol, XLogP of 3.95, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium chloride is sourced from PubChem (CID 119058321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).