3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

C47H47N2O4+ — CID 76796722

About 3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (PubChem CID 76796722) has the molecular formula C47H47N2O4+ and a molecular weight of 703.90 g/mol. Its IUPAC name is 3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
• PubChem CID: 76796722
• Molecular Formula: C47H47N2O4+
• Molecular Weight: 703.90 g/mol
• Exact Mass: 703.35
• IUPAC Name: 3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
• SMILES: CC(=CC(=CC=C1N(CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)C)c1ccccc1)C1=[N+](CCOC=O)c2ccc(C)cc2C1(C)C
• InChI: InChI=1S/C47H46N2O4/c1-31-20-22-40-39(28-31)46(3,4)45(48(40)26-27-53-30-50)32(2)29-34(33-14-8-7-9-15-33)21-23-41-47(5,6)43-37-18-12-10-16-35(37)36-17-11-13-19-38(36)44(43)49(41)25-24-42(51)52/h7-23,28-30H,24-27H2,1-6H3/p+1
• InChIKey: FLQBDTPCMZDTSS-UHFFFAOYSA-O
• XLogP: 10.04
• TPSA: 69.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.90
LogP ≤ 5	10.04
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': 'Polycyclic_aromatic_hydrocarbon_3', '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-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?

The IUPAC name of 3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (CID 76796722) is 3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?

The canonical SMILES for 3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is CC(=CC(=CC=C1N(CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)C)c1ccccc1)C1=[N+](CCOC=O)c2ccc(C)cc2C1(C)C.

What is the InChIKey of 3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?

The InChIKey is FLQBDTPCMZDTSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H46N2O4/c1-31-20-22-40-39(28-31)46(3,4)45(48(40)26-27-53-30-50)32(2)29-34(33-14-8-7-9-15-33)21-23-41-47(5,6)43-37-18-12-10-16-35(37)36-17-11-13-19-38(36)44(43)49(41)25-24-42(51)52/h7-23,28-30H,24-27H2,1-6H3/p+1.

What are the key properties of 3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?

3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid has a molecular weight of 703.90 g/mol, XLogP of 10.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 76796722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).