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

C29H33NO3P+ — CID 134285975

IUPAC[6-[2-methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium
SMILESC=NC(=O)C(C)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO3P/c1-24(29(32)30-2)23-33-28(31)21-13-6-14-22-34(25-15-7-3-8-16-25,26-17-9-4-10-18-26)27-19-11-5-12-20-27/h3-5,7-12,15-20,24H,2,6,13-14,21-23H2,1H3/q+1
InChIKeyQVQDTPXDTGQRSD-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.95
Rot. Bonds12

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

[6-[2-methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium (PubChem CID 134285975) has the molecular formula C29H33NO3P+ and a molecular weight of 474.56 g/mol. Its IUPAC name is [6-[2-methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium.

Molecular Properties

Compound Name[6-[2-methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium
PubChem CID134285975
Molecular FormulaC29H33NO3P+
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name[6-[2-methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium
SMILESC=NC(=O)C(C)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO3P/c1-24(29(32)30-2)23-33-28(31)21-13-6-14-22-34(25-15-7-3-8-16-25,26-17-9-4-10-18-26)27-19-11-5-12-20-27/h3-5,7-12,15-20,24H,2,6,13-14,21-23H2,1H3/q+1
InChIKeyQVQDTPXDTGQRSD-UHFFFAOYSA-N
XLogP4.95
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[2-methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium?
The IUPAC name of [6-[2-methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium (CID 134285975) is [6-[2-methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium.
What is the SMILES notation for [6-[2-methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium?
The canonical SMILES for [6-[2-methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium is C=NC(=O)C(C)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [6-[2-methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium?
The InChIKey is QVQDTPXDTGQRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3P/c1-24(29(32)30-2)23-33-28(31)21-13-6-14-22-34(25-15-7-3-8-16-25,26-17-9-4-10-18-26)27-19-11-5-12-20-27/h3-5,7-12,15-20,24H,2,6,13-14,21-23H2,1H3/q+1.
What are the key properties of [6-[2-methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium?
[6-[2-methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium has a molecular weight of 474.56 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium is sourced from PubChem (CID 134285975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).