[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide

C31H39INO4P — CID 166769458

IUPAC[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide
SMILESCC(C)(C)OC(=O)CC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.[I-]
InChIInChI=1S/C31H38NO4P.HI/c1-30(2,3)35-28(33)22-24(32-29(34)36-31(4,5)6)23-37(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27;/h7-21,24H,22-23H2,1-6H3;1H
InChIKeyLNKKJCLKLUEGIZ-UHFFFAOYSA-N
MW647.53 g/mol
LogP2.61
Rot. Bonds8

About [4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide

[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide (PubChem CID 166769458) has the molecular formula C31H39INO4P and a molecular weight of 647.53 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide
PubChem CID166769458
Molecular FormulaC31H39INO4P
Molecular Weight647.53 g/mol
Exact Mass647.17
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide
SMILESCC(C)(C)OC(=O)CC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.[I-]
InChIInChI=1S/C31H38NO4P.HI/c1-30(2,3)35-28(33)22-24(32-29(34)36-31(4,5)6)23-37(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27;/h7-21,24H,22-23H2,1-6H3;1H
InChIKeyLNKKJCLKLUEGIZ-UHFFFAOYSA-N
XLogP2.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide (CID 166769458) is [4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide is CC(C)(C)OC(=O)CC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.[I-].
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide?
The InChIKey is LNKKJCLKLUEGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38NO4P.HI/c1-30(2,3)35-28(33)22-24(32-29(34)36-31(4,5)6)23-37(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27;/h7-21,24H,22-23H2,1-6H3;1H.
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide?
[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide has a molecular weight of 647.53 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide is sourced from PubChem (CID 166769458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).