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

C54H61NO5P2S+2 — CID 144547877

IUPAC[6-[2-methyl-3-oxo-3-(sulfanylmethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
SMILESCC(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCS
InChIInChI=1S/C54H59NO5P2S/c1-54(53(58)55-44-63,42-59-51(56)38-22-8-24-40-61(45-26-10-2-11-27-45,46-28-12-3-13-29-46)47-30-14-4-15-31-47)43-60-52(57)39-23-9-25-41-62(48-32-16-5-17-33-48,49-34-18-6-19-35-49)50-36-20-7-21-37-50/h2-7,10-21,26-37H,8-9,22-25,38-44H2,1H3/p+2
InChIKeyBCJZVJZGQSJMEY-UHFFFAOYSA-P
MW898.10 g/mol
LogP9.19
Rot. Bonds24

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

[6-[2-methyl-3-oxo-3-(sulfanylmethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium (PubChem CID 144547877) has the molecular formula C54H61NO5P2S+2 and a molecular weight of 898.10 g/mol. Its IUPAC name is [6-[2-methyl-3-oxo-3-(sulfanylmethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium.

Molecular Properties

Compound Name[6-[2-methyl-3-oxo-3-(sulfanylmethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
PubChem CID144547877
Molecular FormulaC54H61NO5P2S+2
Molecular Weight898.10 g/mol
Exact Mass897.37
IUPAC Name[6-[2-methyl-3-oxo-3-(sulfanylmethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
SMILESCC(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCS
InChIInChI=1S/C54H59NO5P2S/c1-54(53(58)55-44-63,42-59-51(56)38-22-8-24-40-61(45-26-10-2-11-27-45,46-28-12-3-13-29-46)47-30-14-4-15-31-47)43-60-52(57)39-23-9-25-41-62(48-32-16-5-17-33-48,49-34-18-6-19-35-49)50-36-20-7-21-37-50/h2-7,10-21,26-37H,8-9,22-25,38-44H2,1H3/p+2
InChIKeyBCJZVJZGQSJMEY-UHFFFAOYSA-P
XLogP9.19
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.10
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[2-methyl-3-oxo-3-(sulfanylmethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
The IUPAC name of [6-[2-methyl-3-oxo-3-(sulfanylmethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium (CID 144547877) is [6-[2-methyl-3-oxo-3-(sulfanylmethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium.
What is the SMILES notation for [6-[2-methyl-3-oxo-3-(sulfanylmethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
The canonical SMILES for [6-[2-methyl-3-oxo-3-(sulfanylmethylamino)-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)NCS.
What is the InChIKey of [6-[2-methyl-3-oxo-3-(sulfanylmethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
The InChIKey is BCJZVJZGQSJMEY-UHFFFAOYSA-P. The full InChI is InChI=1S/C54H59NO5P2S/c1-54(53(58)55-44-63,42-59-51(56)38-22-8-24-40-61(45-26-10-2-11-27-45,46-28-12-3-13-29-46)47-30-14-4-15-31-47)43-60-52(57)39-23-9-25-41-62(48-32-16-5-17-33-48,49-34-18-6-19-35-49)50-36-20-7-21-37-50/h2-7,10-21,26-37H,8-9,22-25,38-44H2,1H3/p+2.
What are the key properties of [6-[2-methyl-3-oxo-3-(sulfanylmethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
[6-[2-methyl-3-oxo-3-(sulfanylmethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium has a molecular weight of 898.10 g/mol, XLogP of 9.19, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-methyl-3-oxo-3-(sulfanylmethylamino)-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium is sourced from PubChem (CID 144547877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).