4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol

C33H49N2O5+ — CID 163158245

About 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol

4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol (PubChem CID 163158245) has the molecular formula C33H49N2O5+ and a molecular weight of 553.76 g/mol. Its IUPAC name is 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol.

Molecular Properties

• Compound Name: 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol
• PubChem CID: 163158245
• Molecular Formula: C33H49N2O5+
• Molecular Weight: 553.76 g/mol
• Exact Mass: 553.36
• IUPAC Name: 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol
• SMILES: CCCCC1[OH+][C-](CCc2ccc(O)c(OCCC3=C[C+](C(CNCC(C)O)C4CCCC4)C=N3)c2)C=C1CO
• InChI: InChI=1S/C33H48N2O5/c1-3-4-9-32-27(22-36)18-29(40-32)12-10-24-11-13-31(38)33(16-24)39-15-14-28-17-26(20-35-28)30(21-34-19-23(2)37)25-7-5-6-8-25/h11,13,16-18,20,23,25,30,32,34,36-37,40H,3-10,12,14-15,19,21-22H2,1-2H3/p+1
• InChIKey: SPIVQIPIEDVQCI-UHFFFAOYSA-O
• XLogP: 4.96
• TPSA: 107.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.76
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol?

The IUPAC name of 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol (CID 163158245) is 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol.

What is the SMILES notation for 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol?

The canonical SMILES for 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol is CCCCC1[OH+][C-](CCc2ccc(O)c(OCCC3=C[C+](C(CNCC(C)O)C4CCCC4)C=N3)c2)C=C1CO.

What is the InChIKey of 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol?

The InChIKey is SPIVQIPIEDVQCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H48N2O5/c1-3-4-9-32-27(22-36)18-29(40-32)12-10-24-11-13-31(38)33(16-24)39-15-14-28-17-26(20-35-28)30(21-34-19-23(2)37)25-7-5-6-8-25/h11,13,16-18,20,23,25,30,32,34,36-37,40H,3-10,12,14-15,19,21-22H2,1-2H3/p+1.

What are the key properties of 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol?

4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol has a molecular weight of 553.76 g/mol, XLogP of 4.96, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol is sourced from PubChem (CID 163158245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).