[6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium

C55H61NO5P2S+2 — CID 145014432

IUPAC[6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
SMILESCC(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC=S
InChIInChI=1S/C55H60NO5P2S/c1-55(54(59)56-40-43-64,44-60-52(57)38-22-8-24-41-62(46-26-10-2-11-27-46,47-28-12-3-13-29-47)48-30-14-4-15-31-48)45-61-53(58)39-23-9-25-42-63(49-32-16-5-17-33-49,50-34-18-6-19-35-50)51-36-20-7-21-37-51/h2-7,10-21,26-37,43H,8-9,22-25,38-42,44-45H2,1H3/q+1/p+1
InChIKeyAVDQWNPFXORJJQ-UHFFFAOYSA-O
MW910.11 g/mol
LogP9.30
Rot. Bonds25

About [6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium

[6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium (PubChem CID 145014432) has the molecular formula C55H61NO5P2S+2 and a molecular weight of 910.11 g/mol. Its IUPAC name is [6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium.

Molecular Properties

Compound Name[6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
PubChem CID145014432
Molecular FormulaC55H61NO5P2S+2
Molecular Weight910.11 g/mol
Exact Mass909.37
IUPAC Name[6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
SMILESCC(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC=S
InChIInChI=1S/C55H60NO5P2S/c1-55(54(59)56-40-43-64,44-60-52(57)38-22-8-24-41-62(46-26-10-2-11-27-46,47-28-12-3-13-29-47)48-30-14-4-15-31-48)45-61-53(58)39-23-9-25-42-63(49-32-16-5-17-33-49,50-34-18-6-19-35-50)51-36-20-7-21-37-51/h2-7,10-21,26-37,43H,8-9,22-25,38-42,44-45H2,1H3/q+1/p+1
InChIKeyAVDQWNPFXORJJQ-UHFFFAOYSA-O
XLogP9.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.11
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[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
[6-[3-(Methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
CID 118689259
[6-[3-Amino-2-methyl-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
CID 124194506
[6-[2-Methyl-3-oxo-3-(sulfanylmethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
CID 144547877
[6-[3-(Butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium
CID 144863488
[6-[3-(Methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
CID 158574568
[6-[3-(Methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium
CID 159728665
[6-[3-(Methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
CID 161469272

Frequently Asked Questions

What is the IUPAC name of [6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
The IUPAC name of [6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium (CID 145014432) is [6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium.
What is the SMILES notation for [6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
The canonical SMILES for [6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium is CC(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC=S.
What is the InChIKey of [6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
The InChIKey is AVDQWNPFXORJJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H60NO5P2S/c1-55(54(59)56-40-43-64,44-60-52(57)38-22-8-24-41-62(46-26-10-2-11-27-46,47-28-12-3-13-29-47)48-30-14-4-15-31-48)45-61-53(58)39-23-9-25-42-63(49-32-16-5-17-33-49,50-34-18-6-19-35-50)51-36-20-7-21-37-51/h2-7,10-21,26-37,43H,8-9,22-25,38-42,44-45H2,1H3/q+1/p+1.
What are the key properties of [6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
[6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium has a molecular weight of 910.11 g/mol, XLogP of 9.30, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-methyl-3-oxo-3-(2-sulfanylideneethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium is sourced from PubChem (CID 145014432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).