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

C27H31INO4P — CID 78088452

IUPAC[3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide
SMILESCC(C)(C)OC(=O)NC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.[I-]
InChIInChI=1S/C27H30NO4P.HI/c1-27(2,3)32-26(31)28-24(25(29)30)19-20-33(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18,24H,19-20H2,1-3H3,(H-,28,29,30,31);1H
InChIKeyVKPVQFGIIMOFHJ-UHFFFAOYSA-N
MW591.43 g/mol
LogP1.35
Rot. Bonds8

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

[3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide (PubChem CID 78088452) has the molecular formula C27H31INO4P and a molecular weight of 591.43 g/mol. Its IUPAC name is [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide
PubChem CID78088452
Molecular FormulaC27H31INO4P
Molecular Weight591.43 g/mol
Exact Mass591.10
IUPAC Name[3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide
SMILESCC(C)(C)OC(=O)NC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.[I-]
InChIInChI=1S/C27H30NO4P.HI/c1-27(2,3)32-26(31)28-24(25(29)30)19-20-33(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18,24H,19-20H2,1-3H3,(H-,28,29,30,31);1H
InChIKeyVKPVQFGIIMOFHJ-UHFFFAOYSA-N
XLogP1.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.43
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide?
The IUPAC name of [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide (CID 78088452) is [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide.
What is the SMILES notation for [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide?
The canonical SMILES for [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide is CC(C)(C)OC(=O)NC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.[I-].
What is the InChIKey of [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide?
The InChIKey is VKPVQFGIIMOFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30NO4P.HI/c1-27(2,3)32-26(31)28-24(25(29)30)19-20-33(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18,24H,19-20H2,1-3H3,(H-,28,29,30,31);1H.
What are the key properties of [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide?
[3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide has a molecular weight of 591.43 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide is sourced from PubChem (CID 78088452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).