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

C26H31NO2P+ — CID 86685026

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium
SMILESCC(C)(C)OC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30NO2P/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/p+1
InChIKeyZDTOUMVWCDOZGG-UHFFFAOYSA-O
MW420.51 g/mol
LogP4.90
Rot. Bonds7

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

3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium (PubChem CID 86685026) has the molecular formula C26H31NO2P+ and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium
PubChem CID86685026
Molecular FormulaC26H31NO2P+
Molecular Weight420.51 g/mol
Exact Mass420.21
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium
SMILESCC(C)(C)OC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30NO2P/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/p+1
InChIKeyZDTOUMVWCDOZGG-UHFFFAOYSA-O
XLogP4.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.90
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?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium (CID 86685026) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium is CC(C)(C)OC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium?
The InChIKey is ZDTOUMVWCDOZGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30NO2P/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/p+1.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium?
3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium has a molecular weight of 420.51 g/mol, XLogP of 4.90, 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 is sourced from PubChem (CID 86685026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).