3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide

C29H35BrNO4P — CID 166771666

IUPAC3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide
SMILESCC(C)(C)OC(=O)NCCC(=O)OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C29H34NO4P.BrH/c1-29(2,3)34-28(32)30-21-20-27(31)33-22-13-23-35(24-14-7-4-8-15-24,25-16-9-5-10-17-25)26-18-11-6-12-19-26;/h4-12,14-19H,13,20-23H2,1-3H3;1H
InChIKeyVTOXRQPNJYEAPM-UHFFFAOYSA-N
MW572.48 g/mol
LogP1.83
Rot. Bonds10

About 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide (PubChem CID 166771666) has the molecular formula C29H35BrNO4P and a molecular weight of 572.48 g/mol. Its IUPAC name is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide
PubChem CID166771666
Molecular FormulaC29H35BrNO4P
Molecular Weight572.48 g/mol
Exact Mass571.15
IUPAC Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide
SMILESCC(C)(C)OC(=O)NCCC(=O)OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C29H34NO4P.BrH/c1-29(2,3)34-28(32)30-21-20-27(31)33-22-13-23-35(24-14-7-4-8-15-24,25-16-9-5-10-17-25)26-18-11-6-12-19-26;/h4-12,14-19H,13,20-23H2,1-3H3;1H
InChIKeyVTOXRQPNJYEAPM-UHFFFAOYSA-N
XLogP1.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide?
The IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide (CID 166771666) is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide.
What is the SMILES notation for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide?
The canonical SMILES for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide is CC(C)(C)OC(=O)NCCC(=O)OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide?
The InChIKey is VTOXRQPNJYEAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34NO4P.BrH/c1-29(2,3)34-28(32)30-21-20-27(31)33-22-13-23-35(24-14-7-4-8-15-24,25-16-9-5-10-17-25)26-18-11-6-12-19-26;/h4-12,14-19H,13,20-23H2,1-3H3;1H.
What are the key properties of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide?
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide has a molecular weight of 572.48 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide is sourced from PubChem (CID 166771666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).