1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride

C46H62Cl2N8O6 — CID 155489763

About 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride

1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride (PubChem CID 155489763) has the molecular formula C46H62Cl2N8O6 and a molecular weight of 893.96 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride.

Molecular Properties

• Compound Name: 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride
• PubChem CID: 155489763
• Molecular Formula: C46H62Cl2N8O6
• Molecular Weight: 893.96 g/mol
• Exact Mass: 892.42
• IUPAC Name: 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride
• SMILES: CC1(C)C(=C/C=C2\CCCC(/C=C/C3=[N+](CCOCCOCCOCCN=[N+]=[N-])c4ccccc4C3(C)C)=C2Cl)N(CCOCCOCCOCCN=[N+]=[N-])c2ccccc21.[Cl-]
• InChI: InChI=1S/C46H62ClN8O6.ClH/c1-45(2)38-12-5-7-14-40(38)54(22-26-58-30-34-60-32-28-56-24-20-50-52-48)42(45)18-16-36-10-9-11-37(44(36)47)17-19-43-46(3,4)39-13-6-8-15-41(39)55(43)23-27-59-31-35-61-33-29-57-25-21-51-53-49;/h5-8,12-19H,9-11,20-35H2,1-4H3;1H/q+1;/p-1
• InChIKey: AGTYTVSFKGQCDO-UHFFFAOYSA-M
• XLogP: 6.63
• TPSA: 159.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.96
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride?

The IUPAC name of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride (CID 155489763) is 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride.

What is the SMILES notation for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride?

The canonical SMILES for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride is CC1(C)C(=C/C=C2\CCCC(/C=C/C3=[N+](CCOCCOCCOCCN=[N+]=[N-])c4ccccc4C3(C)C)=C2Cl)N(CCOCCOCCOCCN=[N+]=[N-])c2ccccc21.[Cl-].

What is the InChIKey of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride?

The InChIKey is AGTYTVSFKGQCDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H62ClN8O6.ClH/c1-45(2)38-12-5-7-14-40(38)54(22-26-58-30-34-60-32-28-56-24-20-50-52-48)42(45)18-16-36-10-9-11-37(44(36)47)17-19-43-46(3,4)39-13-6-8-15-41(39)55(43)23-27-59-31-35-61-33-29-57-25-21-51-53-49;/h5-8,12-19H,9-11,20-35H2,1-4H3;1H/q+1;/p-1.

What are the key properties of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride?

1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride has a molecular weight of 893.96 g/mol, XLogP of 6.63, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride is sourced from PubChem (CID 155489763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).