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

C37H51N2O5+ — CID 140797647

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

3-[2-[(3Z,5E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol (PubChem CID 140797647) has the molecular formula C37H51N2O5+ and a molecular weight of 603.82 g/mol. Its IUPAC name is 3-[2-[(3Z,5E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[2-[(3Z,5E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
• PubChem CID: 140797647
• Molecular Formula: C37H51N2O5+
• Molecular Weight: 603.82 g/mol
• Exact Mass: 603.38
• IUPAC Name: 3-[2-[(3Z,5E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
• SMILES: COCCOCCOCCOCCN1/C(=C/C=C\C=CC2=[N+](CCCO)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C37H51N2O5/c1-36(2)30-14-9-11-16-32(30)38(20-13-22-40)34(36)18-7-6-8-19-35-37(3,4)31-15-10-12-17-33(31)39(35)21-23-42-26-27-44-29-28-43-25-24-41-5/h6-12,14-19,40H,13,20-29H2,1-5H3/q+1
• InChIKey: OTMFWZLPPOGGLV-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.82
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[2-[(3Z,5E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol?

The IUPAC name of 3-[2-[(3Z,5E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol (CID 140797647) is 3-[2-[(3Z,5E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol.

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

The canonical SMILES for 3-[2-[(3Z,5E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol is COCCOCCOCCOCCN1/C(=C/C=C\C=CC2=[N+](CCCO)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

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

The InChIKey is OTMFWZLPPOGGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N2O5/c1-36(2)30-14-9-11-16-32(30)38(20-13-22-40)34(36)18-7-6-8-19-35-37(3,4)31-15-10-12-17-33(31)39(35)21-23-42-26-27-44-29-28-43-25-24-41-5/h6-12,14-19,40H,13,20-29H2,1-5H3/q+1.

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

3-[2-[(3Z,5E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol has a molecular weight of 603.82 g/mol, XLogP of 5.94, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3Z,5E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol is sourced from PubChem (CID 140797647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).