10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide

C46H46BrO5P — CID 71462884

IUPAC10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide
SMILESCC(=O)OC1=C(c2ccc(OCCCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)c2ccccc2C1=O.[Br-]
InChIInChI=1S/C46H46O5P.BrH/c1-35(47)51-46-43(44(48)41-27-17-18-28-42(41)45(46)49)36-29-31-37(32-30-36)50-33-19-6-4-2-3-5-7-20-34-52(38-21-11-8-12-22-38,39-23-13-9-14-24-39)40-25-15-10-16-26-40;/h8-18,21-32H,2-7,19-20,33-34H2,1H3;1H/q+1;/p-1
InChIKeyRIUCKQHULYQWCJ-UHFFFAOYSA-M
MW789.75 g/mol
LogP6.54
Rot. Bonds17

About 10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide

10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide (PubChem CID 71462884) has the molecular formula C46H46BrO5P and a molecular weight of 789.75 g/mol. Its IUPAC name is 10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide
PubChem CID71462884
Molecular FormulaC46H46BrO5P
Molecular Weight789.75 g/mol
Exact Mass788.23
IUPAC Name10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide
SMILESCC(=O)OC1=C(c2ccc(OCCCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)c2ccccc2C1=O.[Br-]
InChIInChI=1S/C46H46O5P.BrH/c1-35(47)51-46-43(44(48)41-27-17-18-28-42(41)45(46)49)36-29-31-37(32-30-36)50-33-19-6-4-2-3-5-7-20-34-52(38-21-11-8-12-22-38,39-23-13-9-14-24-39)40-25-15-10-16-26-40;/h8-18,21-32H,2-7,19-20,33-34H2,1H3;1H/q+1;/p-1
InChIKeyRIUCKQHULYQWCJ-UHFFFAOYSA-M
XLogP6.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.75
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide
CID 71461141
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
CID 44589591
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium
CID 59248407
3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium
CID 71452155
4-(4-formylphenoxy)butyl-triphenylphosphanium bromide
CID 159011152
6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium
CID 71450347
14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide
CID 155565858
4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium
CID 44589590
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium
CID 127045970

Frequently Asked Questions

What is the IUPAC name of 10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide?
The IUPAC name of 10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide (CID 71462884) is 10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide.
What is the SMILES notation for 10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide?
The canonical SMILES for 10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide is CC(=O)OC1=C(c2ccc(OCCCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)c2ccccc2C1=O.[Br-].
What is the InChIKey of 10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide?
The InChIKey is RIUCKQHULYQWCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H46O5P.BrH/c1-35(47)51-46-43(44(48)41-27-17-18-28-42(41)45(46)49)36-29-31-37(32-30-36)50-33-19-6-4-2-3-5-7-20-34-52(38-21-11-8-12-22-38,39-23-13-9-14-24-39)40-25-15-10-16-26-40;/h8-18,21-32H,2-7,19-20,33-34H2,1H3;1H/q+1;/p-1.
What are the key properties of 10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide?
10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide has a molecular weight of 789.75 g/mol, XLogP of 6.54, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide is sourced from PubChem (CID 71462884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).