3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium

C34H30O5P+ — CID 71452155

IUPAC3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium
SMILESCC1=C(OCC(=O)OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C34H30O5P/c1-25-32(36)29-20-11-12-21-30(29)33(37)34(25)39-24-31(35)38-22-13-23-40(26-14-5-2-6-15-26,27-16-7-3-8-17-27)28-18-9-4-10-19-28/h2-12,14-21H,13,22-24H2,1H3/q+1
InChIKeyOPZXHSGHPNBCNM-UHFFFAOYSA-N
MW549.58 g/mol
LogP5.28
Rot. Bonds10

About 3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium

3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium (PubChem CID 71452155) has the molecular formula C34H30O5P+ and a molecular weight of 549.58 g/mol. Its IUPAC name is 3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium.

Molecular Properties

Compound Name3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium
PubChem CID71452155
Molecular FormulaC34H30O5P+
Molecular Weight549.58 g/mol
Exact Mass549.18
IUPAC Name3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium
SMILESCC1=C(OCC(=O)OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C34H30O5P/c1-25-32(36)29-20-11-12-21-30(29)33(37)34(25)39-24-31(35)38-22-13-23-40(26-14-5-2-6-15-26,27-16-7-3-8-17-27)28-18-9-4-10-19-28/h2-12,14-21H,13,22-24H2,1H3/q+1
InChIKeyOPZXHSGHPNBCNM-UHFFFAOYSA-N
XLogP5.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 55.28
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
3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium
CID 59248407
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide
CID 126958911
3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide
CID 175823134
6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium
CID 71450347
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide
CID 71462884
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium
CID 59583915
3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate
CID 123795633
2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione
CID 144551857

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium?
The IUPAC name of 3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium (CID 71452155) is 3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium.
What is the SMILES notation for 3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium?
The canonical SMILES for 3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium is CC1=C(OCC(=O)OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium?
The InChIKey is OPZXHSGHPNBCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O5P/c1-25-32(36)29-20-11-12-21-30(29)33(37)34(25)39-24-31(35)38-22-13-23-40(26-14-5-2-6-15-26,27-16-7-3-8-17-27)28-18-9-4-10-19-28/h2-12,14-21H,13,22-24H2,1H3/q+1.
What are the key properties of 3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium?
3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium has a molecular weight of 549.58 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium is sourced from PubChem (CID 71452155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).