3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid

C49H71N2O4+ — CID 76760423

About 3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid

3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid (PubChem CID 76760423) has the molecular formula C49H71N2O4+ and a molecular weight of 752.12 g/mol. Its IUPAC name is 3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid
• PubChem CID: 76760423
• Molecular Formula: C49H71N2O4+
• Molecular Weight: 752.12 g/mol
• Exact Mass: 751.54
• IUPAC Name: 3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid
• SMILES: CCCCCCCCCCC1(CCCCCCCCCC)C(=CC=CC=CC2=[N+](CCOC=O)c3ccccc3C2(C)C)N(CCC(=O)O)c2ccccc21
• InChI: InChI=1S/C49H70N2O4/c1-5-7-9-11-13-15-17-26-35-49(36-27-18-16-14-12-10-8-6-2)42-29-23-25-31-44(42)50(37-34-47(53)54)46(49)33-21-19-20-32-45-48(3,4)41-28-22-24-30-43(41)51(45)38-39-55-40-52/h19-25,28-33,40H,5-18,26-27,34-39H2,1-4H3/p+1
• InChIKey: LOFGTALSHPQYSN-UHFFFAOYSA-O
• XLogP: 12.53
• TPSA: 69.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.12
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid?

The IUPAC name of 3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid (CID 76760423) is 3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid.

What is the SMILES notation for 3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid?

The canonical SMILES for 3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid is CCCCCCCCCCC1(CCCCCCCCCC)C(=CC=CC=CC2=[N+](CCOC=O)c3ccccc3C2(C)C)N(CCC(=O)O)c2ccccc21.

What is the InChIKey of 3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid?

The InChIKey is LOFGTALSHPQYSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H70N2O4/c1-5-7-9-11-13-15-17-26-35-49(36-27-18-16-14-12-10-8-6-2)42-29-23-25-31-44(42)50(37-34-47(53)54)46(49)33-21-19-20-32-45-48(3,4)41-28-22-24-30-43(41)51(45)38-39-55-40-52/h19-25,28-33,40H,5-18,26-27,34-39H2,1-4H3/p+1.

What are the key properties of 3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid?

3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid has a molecular weight of 752.12 g/mol, XLogP of 12.53, 28 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid is sourced from PubChem (CID 76760423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).