2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C49H87NO10P+ — CID 131770079

About 2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 131770079) has the molecular formula C49H87NO10P+ and a molecular weight of 881.21 g/mol. Its IUPAC name is 2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 131770079
• Molecular Formula: C49H87NO10P+
• Molecular Weight: 881.21 g/mol
• Exact Mass: 880.61
• IUPAC Name: 2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCc1cc(C)c(CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2oc(CCCCC)c(C)c2C)COP(=O)(O)OCC[N+](C)(C)C)o1
• InChI: InChI=1S/C49H86NO10P/c1-9-11-23-29-43-37-40(3)45(58-43)30-25-19-17-18-22-28-34-49(52)59-44(39-57-61(53,54)56-36-35-50(6,7)8)38-55-48(51)33-27-21-16-14-13-15-20-26-32-47-42(5)41(4)46(60-47)31-24-12-10-2/h37,44H,9-36,38-39H2,1-8H3/p+1
• InChIKey: NSEAOSBPJALRCD-UHFFFAOYSA-O
• XLogP: 12.58
• TPSA: 134.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.21
LogP ≤ 5	12.58
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-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 131770079) is 2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCc1cc(C)c(CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2oc(CCCCC)c(C)c2C)COP(=O)(O)OCC[N+](C)(C)C)o1.

What is the InChIKey of 2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NSEAOSBPJALRCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H86NO10P/c1-9-11-23-29-43-37-40(3)45(58-43)30-25-19-17-18-22-28-34-49(52)59-44(39-57-61(53,54)56-36-35-50(6,7)8)38-55-48(51)33-27-21-16-14-13-15-20-26-32-47-42(5)41(4)46(60-47)31-24-12-10-2/h37,44H,9-36,38-39H2,1-8H3/p+1.

What are the key properties of 2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 881.21 g/mol, XLogP of 12.58, 38 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 131770079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).