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

C36H33N2O4Se+ — CID 58471144

About 3-[(2Z)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-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-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (PubChem CID 58471144) has the molecular formula C36H33N2O4Se+ and a molecular weight of 636.63 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-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-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
• PubChem CID: 58471144
• Molecular Formula: C36H33N2O4Se+
• Molecular Weight: 636.63 g/mol
• Exact Mass: 637.16
• IUPAC Name: 3-[(2Z)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
• SMILES: CC1(C)/C(=C/C=C/C=C/c2[se]c3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C36H32N2O4Se/c1-36(2)31(18-4-3-5-19-32-37(22-23-42-24-39)29-16-10-11-17-30(29)43-32)38(21-20-33(40)41)35-28-15-9-7-13-26(28)25-12-6-8-14-27(25)34(35)36/h3-19,24H,20-23H2,1-2H3/p+1
• InChIKey: VSPMJKKZHGFNRI-UHFFFAOYSA-O
• XLogP: 6.39
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.63
LogP ≤ 5	6.39
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-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-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (CID 58471144) is 3-[(2Z)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-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-[3-(2-formyloxyethyl)-1,3-benzoselenazol-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-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is CC1(C)/C(=C/C=C/C=C/c2[se]c3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.

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

The InChIKey is VSPMJKKZHGFNRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H32N2O4Se/c1-36(2)31(18-4-3-5-19-32-37(22-23-42-24-39)29-16-10-11-17-30(29)43-32)38(21-20-33(40)41)35-28-15-9-7-13-26(28)25-12-6-8-14-27(25)34(35)36/h3-19,24H,20-23H2,1-2H3/p+1.

What are the key properties of 3-[(2Z)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-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-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid has a molecular weight of 636.63 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 58471144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).