10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate

C37H42NO5PS — CID 89429070

IUPAC10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate
SMILESCS(=O)(=O)[O-].O=C1c2ccccc2C(=O)N1CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39NO2P.CH4O3S/c38-35-33-26-16-17-27-34(33)36(39)37(35)28-18-5-3-1-2-4-6-19-29-40(30-20-10-7-11-21-30,31-22-12-8-13-23-31)32-24-14-9-15-25-32;1-5(2,3)4/h7-17,20-27H,1-6,18-19,28-29H2;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMZJZIFXREWTUSQ-UHFFFAOYSA-M
MW643.79 g/mol
LogP6.56
Rot. Bonds14

About 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate

10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate (PubChem CID 89429070) has the molecular formula C37H42NO5PS and a molecular weight of 643.79 g/mol. Its IUPAC name is 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate.

Molecular Properties

Compound Name10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate
PubChem CID89429070
Molecular FormulaC37H42NO5PS
Molecular Weight643.79 g/mol
Exact Mass643.25
IUPAC Name10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate
SMILESCS(=O)(=O)[O-].O=C1c2ccccc2C(=O)N1CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39NO2P.CH4O3S/c38-35-33-26-16-17-27-34(33)36(39)37(35)28-18-5-3-1-2-4-6-19-29-40(30-20-10-7-11-21-30,31-22-12-8-13-23-31)32-24-14-9-15-25-32;1-5(2,3)4/h7-17,20-27H,1-6,18-19,28-29H2;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMZJZIFXREWTUSQ-UHFFFAOYSA-M
XLogP6.56
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium
CID 70693782
2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide
CID 157482532
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione
CID 130234058
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
CID 88976080
CID 88976080
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-tetradec-13-ynylisoindole-1,3-dione
CID 175946537

Frequently Asked Questions

What is the IUPAC name of 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate?
The IUPAC name of 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate (CID 89429070) is 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate.
What is the SMILES notation for 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate?
The canonical SMILES for 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate is CS(=O)(=O)[O-].O=C1c2ccccc2C(=O)N1CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate?
The InChIKey is MZJZIFXREWTUSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H39NO2P.CH4O3S/c38-35-33-26-16-17-27-34(33)36(39)37(35)28-18-5-3-1-2-4-6-19-29-40(30-20-10-7-11-21-30,31-22-12-8-13-23-31)32-24-14-9-15-25-32;1-5(2,3)4/h7-17,20-27H,1-6,18-19,28-29H2;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate?
10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate has a molecular weight of 643.79 g/mol, XLogP of 6.56, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate is sourced from PubChem (CID 89429070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).