5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid

C36H47N2O5S+ — CID 25122701

About 5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid

5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid (PubChem CID 25122701) has the molecular formula C36H47N2O5S+ and a molecular weight of 619.85 g/mol. Its IUPAC name is 5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid
• PubChem CID: 25122701
• Molecular Formula: C36H47N2O5S+
• Molecular Weight: 619.85 g/mol
• Exact Mass: 619.32
• IUPAC Name: 5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid
• SMILES: CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)CCCCC(=O)O)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C36H46N2O5S/c1-6-37-31-22-21-27(2)26-29(31)35(3,4)32(37)18-8-7-9-19-33-36(5,23-13-12-20-34(39)40)28-16-10-11-17-30(28)38(33)24-14-15-25-44(41,42)43/h7-11,16-19,21-22,26H,6,12-15,20,23-25H2,1-5H3,(H-,39,40,41,42,43)/p+1
• InChIKey: UEFBEARYVQQMJR-UHFFFAOYSA-O
• XLogP: 7.48
• TPSA: 97.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.85
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid?

The IUPAC name of 5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid (CID 25122701) is 5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid.

What is the SMILES notation for 5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid?

The canonical SMILES for 5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid is CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)CCCCC(=O)O)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid?

The InChIKey is UEFBEARYVQQMJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H46N2O5S/c1-6-37-31-22-21-27(2)26-29(31)35(3,4)32(37)18-8-7-9-19-33-36(5,23-13-12-20-34(39)40)28-16-10-11-17-30(28)38(33)24-14-15-25-44(41,42)43/h7-11,16-19,21-22,26H,6,12-15,20,23-25H2,1-5H3,(H-,39,40,41,42,43)/p+1.

What are the key properties of 5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid?

5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid has a molecular weight of 619.85 g/mol, XLogP of 7.48, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid is sourced from PubChem (CID 25122701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).