[6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium

C28H33NO3P+ — CID 126553962

IUPAC[6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium
SMILESCC(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(N)=O
InChIInChI=1S/C28H32NO3P/c1-23(28(29)31)22-32-27(30)20-12-5-13-21-33(24-14-6-2-7-15-24,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-4,6-11,14-19,23H,5,12-13,20-22H2,1H3,(H-,29,31)/p+1
InChIKeyOEWLWQMLOWOFAV-UHFFFAOYSA-O
MW462.55 g/mol
LogP4.21
Rot. Bonds12

About [6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium

[6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium (PubChem CID 126553962) has the molecular formula C28H33NO3P+ and a molecular weight of 462.55 g/mol. Its IUPAC name is [6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium.

Molecular Properties

Compound Name[6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium
PubChem CID126553962
Molecular FormulaC28H33NO3P+
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name[6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium
SMILESCC(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(N)=O
InChIInChI=1S/C28H32NO3P/c1-23(28(29)31)22-32-27(30)20-12-5-13-21-33(24-14-6-2-7-15-24,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-4,6-11,14-19,23H,5,12-13,20-22H2,1H3,(H-,29,31)/p+1
InChIKeyOEWLWQMLOWOFAV-UHFFFAOYSA-O
XLogP4.21
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium?
The IUPAC name of [6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium (CID 126553962) is [6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium.
What is the SMILES notation for [6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium?
The canonical SMILES for [6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium is CC(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(N)=O.
What is the InChIKey of [6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium?
The InChIKey is OEWLWQMLOWOFAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32NO3P/c1-23(28(29)31)22-32-27(30)20-12-5-13-21-33(24-14-6-2-7-15-24,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-4,6-11,14-19,23H,5,12-13,20-22H2,1H3,(H-,29,31)/p+1.
What are the key properties of [6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium?
[6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium has a molecular weight of 462.55 g/mol, XLogP of 4.21, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium is sourced from PubChem (CID 126553962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).