trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate

C20H26BrF6N2OP — CID 22993268

About trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate

trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate (PubChem CID 22993268) has the molecular formula C20H26BrF6N2OP and a molecular weight of 535.31 g/mol. Its IUPAC name is trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate.

Molecular Properties

• Compound Name: trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate
• PubChem CID: 22993268
• Molecular Formula: C20H26BrF6N2OP
• Molecular Weight: 535.31 g/mol
• Exact Mass: 534.09
• IUPAC Name: trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate
• SMILES: Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCC[N+](C)(C)C.F[P-](F)(F)(F)(F)F.[Br-]
• InChI: InChI=1S/C20H26N2O.BrH.F6P/c1-16-21(13-8-14-22(2,3)4)19-15-18(11-12-20(19)23-16)17-9-6-5-7-10-17;;1-7(2,3,4,5)6/h5-7,9-12,15H,8,13-14H2,1-4H3;1H;/q+2;;-1/p-1
• InChIKey: XCBFWSAPEGKYGY-UHFFFAOYSA-M
• XLogP: 4.18
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.31
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate?

The IUPAC name of trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate (CID 22993268) is trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate.

What is the SMILES notation for trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate?

The canonical SMILES for trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate is Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCC[N+](C)(C)C.F[P-](F)(F)(F)(F)F.[Br-].

What is the InChIKey of trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate?

The InChIKey is XCBFWSAPEGKYGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26N2O.BrH.F6P/c1-16-21(13-8-14-22(2,3)4)19-15-18(11-12-20(19)23-16)17-9-6-5-7-10-17;;1-7(2,3,4,5)6/h5-7,9-12,15H,8,13-14H2,1-4H3;1H;/q+2;;-1/p-1.

What are the key properties of trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate?

trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate has a molecular weight of 535.31 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate is sourced from PubChem (CID 22993268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).