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

C34H61BrN4O6 — CID 19986102

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 bromide

trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium bromide (PubChem CID 19986102) has the molecular formula C34H61BrN4O6 and a molecular weight of 701.79 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 bromide.

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 bromide
• PubChem CID: 19986102
• Molecular Formula: C34H61BrN4O6
• Molecular Weight: 701.79 g/mol
• Exact Mass: 700.38
• 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 bromide
• SMILES: CCCCCCCCCCCCCCCc1cc(OCC(COC(=O)NCCCCC[N+](C)(C)C)Oc2cc(C)on2)no1.[Br-]
• InChI: InChI=1S/C34H60N4O6.BrH/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;1H
• InChIKey: LZCVQQQTGOQNKZ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.79
LogP ≤ 5	5.04
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 bromide?

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 bromide (CID 19986102) 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 bromide.

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 bromide?

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 bromide is CCCCCCCCCCCCCCCc1cc(OCC(COC(=O)NCCCCC[N+](C)(C)C)Oc2cc(C)on2)no1.[Br-].

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 bromide?

The InChIKey is LZCVQQQTGOQNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N4O6.BrH/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;1H.

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 bromide?

trimethyl-[5-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]carbonylamino]pentyl]azanium bromide has a molecular weight of 701.79 g/mol, XLogP of 5.04, 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 bromide is sourced from PubChem (CID 19986102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).