trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium

C34H61N4O6+ — CID 19986103

About trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium

trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium (PubChem CID 19986103) has the molecular formula C34H61N4O6+ and a molecular weight of 621.88 g/mol. Its IUPAC name is trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium
• PubChem CID: 19986103
• Molecular Formula: C34H61N4O6+
• Molecular Weight: 621.88 g/mol
• Exact Mass: 621.46
• IUPAC Name: trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium
• SMILES: CCCCCCCCCCCCCCCc1cc(OCC(COC(=O)NCCCCC[N+](C)(C)C)Oc2cc(C)on2)no1
• InChI: InChI=1S/C34H60N4O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-30-26-32(36-44-30)40-27-31(42-33-25-29(2)43-37-33)28-41-34(39)35-23-20-18-21-24-38(3,4)5/h25-26,31H,6-24,27-28H2,1-5H3/p+1
• InChIKey: XDKNKEMHNWCOFM-UHFFFAOYSA-O
• XLogP: 8.03
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.88
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium?

The IUPAC name of trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium (CID 19986103) is trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium.

What is the SMILES notation for trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium?

The canonical SMILES for trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium is CCCCCCCCCCCCCCCc1cc(OCC(COC(=O)NCCCCC[N+](C)(C)C)Oc2cc(C)on2)no1.

What is the InChIKey of trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium?

The InChIKey is XDKNKEMHNWCOFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H60N4O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-30-26-32(36-44-30)40-27-31(42-33-25-29(2)43-37-33)28-41-34(39)35-23-20-18-21-24-38(3,4)5/h25-26,31H,6-24,27-28H2,1-5H3/p+1.

What are the key properties of trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium?

trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium has a molecular weight of 621.88 g/mol, XLogP of 8.03, 27 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium is sourced from PubChem (CID 19986103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).