3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

C34H38N3O4+ — CID 58471255

About 3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (PubChem CID 58471255) has the molecular formula C34H38N3O4+ and a molecular weight of 552.70 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
• PubChem CID: 58471255
• Molecular Formula: C34H38N3O4+
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.29
• IUPAC Name: 3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
• SMILES: CCN1CC[N+](CCOC=O)=C1/C=C/C=C/C=C1\N(CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)C
• InChI: InChI=1S/C34H37N3O4/c1-4-35-20-21-36(22-23-41-24-38)30(35)17-7-5-6-16-29-34(2,3)32-27-14-10-8-12-25(27)26-13-9-11-15-28(26)33(32)37(29)19-18-31(39)40/h5-17,24H,4,18-23H2,1-3H3/p+1
• InChIKey: OMZMVLQKVAEOFG-UHFFFAOYSA-O
• XLogP: 5.48
• TPSA: 73.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?

The IUPAC name of 3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (CID 58471255) is 3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.

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

The canonical SMILES for 3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is CCN1CC[N+](CCOC=O)=C1/C=C/C=C/C=C1\N(CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)C.

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

The InChIKey is OMZMVLQKVAEOFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H37N3O4/c1-4-35-20-21-36(22-23-41-24-38)30(35)17-7-5-6-16-29-34(2,3)32-27-14-10-8-12-25(27)26-13-9-11-15-28(26)33(32)37(29)19-18-31(39)40/h5-17,24H,4,18-23H2,1-3H3/p+1.

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

3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid has a molecular weight of 552.70 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 58471255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).