6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium

C41H38O3P+ — CID 71450347

IUPAC6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium
SMILESO=C1C(Cc2ccccc2)=C(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C41H38O3P/c42-39-36-27-15-16-28-37(36)40(43)41(38(39)31-32-19-7-3-8-20-32)44-29-17-1-2-18-30-45(33-21-9-4-10-22-33,34-23-11-5-12-24-34)35-25-13-6-14-26-35/h3-16,19-28H,1-2,17-18,29-31H2/q+1
InChIKeyWBMMVRGIJGTNFU-UHFFFAOYSA-N
MW609.73 g/mol
LogP8.13
Rot. Bonds13

About 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium

6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium (PubChem CID 71450347) has the molecular formula C41H38O3P+ and a molecular weight of 609.73 g/mol. Its IUPAC name is 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium.

Molecular Properties

Compound Name6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium
PubChem CID71450347
Molecular FormulaC41H38O3P+
Molecular Weight609.73 g/mol
Exact Mass609.26
IUPAC Name6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium
SMILESO=C1C(Cc2ccccc2)=C(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C41H38O3P/c42-39-36-27-15-16-28-37(36)40(43)41(38(39)31-32-19-7-3-8-20-32)44-29-17-1-2-18-30-45(33-21-9-4-10-22-33,34-23-11-5-12-24-34)35-25-13-6-14-26-35/h3-16,19-28H,1-2,17-18,29-31H2/q+1
InChIKeyWBMMVRGIJGTNFU-UHFFFAOYSA-N
XLogP8.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione
CID 89429003
6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide
CID 71461141
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
triphenyl(12-phenylmethoxydodecyl)phosphanium
CID 11061139
3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium
CID 59248407
triphenyl(6-phenylmethoxyhexyl)phosphanium bromide
CID 134481593
3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium
CID 71452155
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
triphenyl(11-phenylundecyl)phosphanium
CID 23583359
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide
CID 71462884
3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium
CID 59248403

Frequently Asked Questions

What is the IUPAC name of 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium?
The IUPAC name of 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium (CID 71450347) is 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium.
What is the SMILES notation for 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium?
The canonical SMILES for 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium is O=C1C(Cc2ccccc2)=C(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium?
The InChIKey is WBMMVRGIJGTNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38O3P/c42-39-36-27-15-16-28-37(36)40(43)41(38(39)31-32-19-7-3-8-20-32)44-29-17-1-2-18-30-45(33-21-9-4-10-22-33,34-23-11-5-12-24-34)35-25-13-6-14-26-35/h3-16,19-28H,1-2,17-18,29-31H2/q+1.
What are the key properties of 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium?
6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium has a molecular weight of 609.73 g/mol, XLogP of 8.13, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium is sourced from PubChem (CID 71450347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).