[1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate

C29H57NO7P+ — CID 19799039

About [1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate

[1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate (PubChem CID 19799039) has the molecular formula C29H57NO7P+ and a molecular weight of 562.75 g/mol. Its IUPAC name is [1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate
• PubChem CID: 19799039
• Molecular Formula: C29H57NO7P+
• Molecular Weight: 562.75 g/mol
• Exact Mass: 562.39
• IUPAC Name: [1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC12CC[N+](C)(CC1)CC2)OC(C)=O
• InChI: InChI=1S/C29H56NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-25-28(36-27(2)31)26-35-38(32,33)37-29-18-21-30(3,22-19-29)23-20-29/h28H,4-26H2,1-3H3/p+1
• InChIKey: DGXXWFGNQDCYNO-UHFFFAOYSA-O
• XLogP: 6.93
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate?

The IUPAC name of [1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate (CID 19799039) is [1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate.

What is the SMILES notation for [1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate?

The canonical SMILES for [1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC12CC[N+](C)(CC1)CC2)OC(C)=O.

What is the InChIKey of [1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate?

The InChIKey is DGXXWFGNQDCYNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H56NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-25-28(36-27(2)31)26-35-38(32,33)37-29-18-21-30(3,22-19-29)23-20-29/h28H,4-26H2,1-3H3/p+1.

What are the key properties of [1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate?

[1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate has a molecular weight of 562.75 g/mol, XLogP of 6.93, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate is sourced from PubChem (CID 19799039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).