6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol

C29H42NO6+ — CID 163166584

About 6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol

6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol (PubChem CID 163166584) has the molecular formula C29H42NO6+ and a molecular weight of 500.66 g/mol. Its IUPAC name is 6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol.

Molecular Properties

• Compound Name: 6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol
• PubChem CID: 163166584
• Molecular Formula: C29H42NO6+
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.30
• IUPAC Name: 6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol
• SMILES: CCCCC1C=C[C-](CCc2ccc(O)c(OCC(O)C3=C[C+](C(C)CCC(O)C(C)O)C=N3)c2)[OH+]1
• InChI: InChI=1S/C29H41NO6/c1-4-5-6-23-11-12-24(36-23)10-8-21-9-14-27(33)29(15-21)35-18-28(34)25-16-22(17-30-25)19(2)7-13-26(32)20(3)31/h9,11-12,14-17,19-20,23,26,28,31-32,34,36H,4-8,10,13,18H2,1-3H3/p+1
• InChIKey: NCGDKFULRNWWSF-UHFFFAOYSA-O
• XLogP: 3.95
• TPSA: 115.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	3.95
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 6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol?

The IUPAC name of 6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol (CID 163166584) is 6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol.

What is the SMILES notation for 6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol?

The canonical SMILES for 6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol is CCCCC1C=C[C-](CCc2ccc(O)c(OCC(O)C3=C[C+](C(C)CCC(O)C(C)O)C=N3)c2)[OH+]1.

What is the InChIKey of 6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol?

The InChIKey is NCGDKFULRNWWSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H41NO6/c1-4-5-6-23-11-12-24(36-23)10-8-21-9-14-27(33)29(15-21)35-18-28(34)25-16-22(17-30-25)19(2)7-13-26(32)20(3)31/h9,11-12,14-17,19-20,23,26,28,31-32,34,36H,4-8,10,13,18H2,1-3H3/p+1.

What are the key properties of 6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol?

6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol has a molecular weight of 500.66 g/mol, XLogP of 3.95, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]-1-hydroxyethyl]pyrrol-3-ylium-3-yl]heptane-2,3-diol is sourced from PubChem (CID 163166584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).