2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H89NO10P+ — CID 131770091

About 2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 131770091) has the molecular formula C50H89NO10P+ and a molecular weight of 895.23 g/mol. Its IUPAC name is 2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 131770091
• Molecular Formula: C50H89NO10P+
• Molecular Weight: 895.23 g/mol
• Exact Mass: 894.62
• IUPAC Name: 2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCc1oc(CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2oc(CCC)c(C)c2C)COP(=O)(O)OCC[N+](C)(C)C)c(C)c1C
• InChI: InChI=1S/C50H88NO10P/c1-10-12-25-31-46-42(5)43(6)48(61-46)33-26-21-17-15-13-14-16-18-24-29-35-50(53)59-44(39-58-62(54,55)57-37-36-51(7,8)9)38-56-49(52)34-28-23-20-19-22-27-32-47-41(4)40(3)45(60-47)30-11-2/h44H,10-39H2,1-9H3/p+1
• InChIKey: RFNOGLBJVWLMDV-UHFFFAOYSA-O
• XLogP: 12.89
• TPSA: 134.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.23
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 131770091) is 2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCc1oc(CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2oc(CCC)c(C)c2C)COP(=O)(O)OCC[N+](C)(C)C)c(C)c1C.

What is the InChIKey of 2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is RFNOGLBJVWLMDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H88NO10P/c1-10-12-25-31-46-42(5)43(6)48(61-46)33-26-21-17-15-13-14-16-18-24-29-35-50(53)59-44(39-58-62(54,55)57-37-36-51(7,8)9)38-56-49(52)34-28-23-20-19-22-27-32-47-41(4)40(3)45(60-47)30-11-2/h44H,10-39H2,1-9H3/p+1.

What are the key properties of 2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 895.23 g/mol, XLogP of 12.89, 38 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 131770091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).