4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(1S)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol

C32H47N2O4+ — CID 163177614

About 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(1S)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol

4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(1S)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol (PubChem CID 163177614) has the molecular formula C32H47N2O4+ and a molecular weight of 523.74 g/mol. Its IUPAC name is 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(1S)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol.

Molecular Properties

• Compound Name: 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(1S)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol
• PubChem CID: 163177614
• Molecular Formula: C32H47N2O4+
• Molecular Weight: 523.74 g/mol
• Exact Mass: 523.35
• IUPAC Name: 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(1S)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol
• SMILES: CCCCC1C=C[C-](CCc2ccc(O)c(OCCC3=C[C+]([C@H](CNC[C@H](C)O)C4CCCC4)C=N3)c2)[OH+]1
• InChI: InChI=1S/C32H46N2O4/c1-3-4-9-28-13-14-29(38-28)12-10-24-11-15-31(36)32(18-24)37-17-16-27-19-26(21-34-27)30(22-33-20-23(2)35)25-7-5-6-8-25/h11,13-15,18-19,21,23,25,28,30,33,35,38H,3-10,12,16-17,20,22H2,1-2H3/p+1/t23-,28?,30+/m0/s1
• InChIKey: CXQKKBGLJHAZAV-YEDWXZNVSA-O
• XLogP: 5.60
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.74
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(1S)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol?

The IUPAC name of 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(1S)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol (CID 163177614) is 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(1S)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol.

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

The canonical SMILES for 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(1S)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol is CCCCC1C=C[C-](CCc2ccc(O)c(OCCC3=C[C+]([C@H](CNC[C@H](C)O)C4CCCC4)C=N3)c2)[OH+]1.

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

The InChIKey is CXQKKBGLJHAZAV-YEDWXZNVSA-O. The full InChI is InChI=1S/C32H46N2O4/c1-3-4-9-28-13-14-29(38-28)12-10-24-11-15-31(36)32(18-24)37-17-16-27-19-26(21-34-27)30(22-33-20-23(2)35)25-7-5-6-8-25/h11,13-15,18-19,21,23,25,28,30,33,35,38H,3-10,12,16-17,20,22H2,1-2H3/p+1/t23-,28?,30+/m0/s1.

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

4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(1S)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol has a molecular weight of 523.74 g/mol, XLogP of 5.60, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(1S)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-4-ylium-2-yl]ethoxy]phenol is sourced from PubChem (CID 163177614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).