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

C32H41NO3P+ — CID 144863488

IUPAC[6-[3-(butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium
SMILESCCCCNC(=O)C(C)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H40NO3P/c1-3-4-24-33-32(35)27(2)26-36-31(34)23-15-8-16-25-37(28-17-9-5-10-18-28,29-19-11-6-12-20-29)30-21-13-7-14-22-30/h5-7,9-14,17-22,27H,3-4,8,15-16,23-26H2,1-2H3/p+1
InChIKeyBSWFFZDNPWHETA-UHFFFAOYSA-O
MW518.66 g/mol
LogP5.64
Rot. Bonds15

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

[6-[3-(butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium (PubChem CID 144863488) has the molecular formula C32H41NO3P+ and a molecular weight of 518.66 g/mol. Its IUPAC name is [6-[3-(butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium.

Molecular Properties

Compound Name[6-[3-(butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium
PubChem CID144863488
Molecular FormulaC32H41NO3P+
Molecular Weight518.66 g/mol
Exact Mass518.28
IUPAC Name[6-[3-(butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium
SMILESCCCCNC(=O)C(C)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H40NO3P/c1-3-4-24-33-32(35)27(2)26-36-31(34)23-15-8-16-25-37(28-17-9-5-10-18-28,29-19-11-6-12-20-29)30-21-13-7-14-22-30/h5-7,9-14,17-22,27H,3-4,8,15-16,23-26H2,1-2H3/p+1
InChIKeyBSWFFZDNPWHETA-UHFFFAOYSA-O
XLogP5.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.64
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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Related Compounds

ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-lambda5-phosphanylidene)hexanoate
CID 135064339
[2-[(5-Ethoxy-5-oxopentyl)amino]-2-oxoethyl]-triphenylphosphanium chloride
CID 44178825
3-[6-[Butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide
CID 88671281
CID 90084472
CID 90084472
[6-[2-Methyl-3-(methylamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium
CID 117635397
[6-[2-Methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
CID 117635398
[6-[3-(Methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
CID 117635399
[5-Ethoxycarbonyl-7-(methylamino)heptyl]-triphenylphosphanium
CID 117808240
[6-[3-(Methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
CID 118689259
[6-(3-Amino-2-methyl-3-oxopropoxy)-6-oxohexyl]-triphenylphosphanium
CID 126553962
[6-[2-Methyl-3-(methylideneamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium
CID 134285975
[6-[2-Methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
CID 145014432

Frequently Asked Questions

What is the IUPAC name of [6-[3-(butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium?
The IUPAC name of [6-[3-(butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium (CID 144863488) is [6-[3-(butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium.
What is the SMILES notation for [6-[3-(butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium?
The canonical SMILES for [6-[3-(butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium is CCCCNC(=O)C(C)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [6-[3-(butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium?
The InChIKey is BSWFFZDNPWHETA-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40NO3P/c1-3-4-24-33-32(35)27(2)26-36-31(34)23-15-8-16-25-37(28-17-9-5-10-18-28,29-19-11-6-12-20-29)30-21-13-7-14-22-30/h5-7,9-14,17-22,27H,3-4,8,15-16,23-26H2,1-2H3/p+1.
What are the key properties of [6-[3-(butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium?
[6-[3-(butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium has a molecular weight of 518.66 g/mol, XLogP of 5.64, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium is sourced from PubChem (CID 144863488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).