4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol

C32H50N3O5+ — CID 163130027

About 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol

4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol (PubChem CID 163130027) has the molecular formula C32H50N3O5+ and a molecular weight of 556.77 g/mol. Its IUPAC name is 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol.

Molecular Properties

• Compound Name: 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol
• PubChem CID: 163130027
• Molecular Formula: C32H50N3O5+
• Molecular Weight: 556.77 g/mol
• Exact Mass: 556.37
• IUPAC Name: 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol
• SMILES: CC(O)CNCC(C)[C+]1C=NC(CCOc2cc(CC[C-]3C=C(CO)C(CCCCCCCN)[OH+]3)ccc2O)=C1
• InChI: InChI=1S/C32H49N3O5/c1-23(19-34-20-24(2)37)26-17-28(35-21-26)13-15-39-32-16-25(10-12-30(32)38)9-11-29-18-27(22-36)31(40-29)8-6-4-3-5-7-14-33/h10,12,16-18,21,23-24,31,34,36-37,40H,3-9,11,13-15,19-20,22,33H2,1-2H3/p+1
• InChIKey: XHLJJWFKXOYMPS-UHFFFAOYSA-O
• XLogP: 3.90
• TPSA: 133.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.77
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol?

The IUPAC name of 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol (CID 163130027) is 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol.

What is the SMILES notation for 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol?

The canonical SMILES for 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol is CC(O)CNCC(C)[C+]1C=NC(CCOc2cc(CC[C-]3C=C(CO)C(CCCCCCCN)[OH+]3)ccc2O)=C1.

What is the InChIKey of 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol?

The InChIKey is XHLJJWFKXOYMPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H49N3O5/c1-23(19-34-20-24(2)37)26-17-28(35-21-26)13-15-39-32-16-25(10-12-30(32)38)9-11-29-18-27(22-36)31(40-29)8-6-4-3-5-7-14-33/h10,12,16-18,21,23-24,31,34,36-37,40H,3-9,11,13-15,19-20,22,33H2,1-2H3/p+1.

What are the key properties of 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol?

4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol has a molecular weight of 556.77 g/mol, XLogP of 3.90, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol is sourced from PubChem (CID 163130027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).