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

C26H31BrNO2P — CID 86685025

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium bromide
SMILESCC(C)(C)OC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C26H30NO2P.BrH/c1-26(2,3)29-25(28)27-20-13-21-30(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24;/h4-12,14-19H,13,20-21H2,1-3H3;1H
InChIKeyWQGHBHZKSGQLIQ-UHFFFAOYSA-N
MW500.42 g/mol
LogP1.90
Rot. Bonds7

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

3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium bromide (PubChem CID 86685025) has the molecular formula C26H31BrNO2P and a molecular weight of 500.42 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium bromide
PubChem CID86685025
Molecular FormulaC26H31BrNO2P
Molecular Weight500.42 g/mol
Exact Mass499.13
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium bromide
SMILESCC(C)(C)OC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C26H30NO2P.BrH/c1-26(2,3)29-25(28)27-20-13-21-30(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24;/h4-12,14-19H,13,20-21H2,1-3H3;1H
InChIKeyWQGHBHZKSGQLIQ-UHFFFAOYSA-N
XLogP1.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium bromide?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium bromide (CID 86685025) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium bromide.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium bromide?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium bromide is CC(C)(C)OC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium bromide?
The InChIKey is WQGHBHZKSGQLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30NO2P.BrH/c1-26(2,3)29-25(28)27-20-13-21-30(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24;/h4-12,14-19H,13,20-21H2,1-3H3;1H.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium bromide?
3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium bromide has a molecular weight of 500.42 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium bromide is sourced from PubChem (CID 86685025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).