(3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium

C27H50O3P+ — CID 172806364

IUPAC(3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium
SMILESCCCCCCCCCCc1ccc([P+](O)(O)O)c(C)c1CCCCCCCCCC
InChIInChI=1S/C27H50O3P/c1-4-6-8-10-12-14-16-18-20-25-22-23-27(31(28,29)30)24(3)26(25)21-19-17-15-13-11-9-7-5-2/h22-23,28-30H,4-21H2,1-3H3/q+1
InChIKeyDBDGFOUWRUULDG-UHFFFAOYSA-N
MW453.67 g/mol
LogP7.73
Rot. Bonds19

About (3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium

(3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium (PubChem CID 172806364) has the molecular formula C27H50O3P+ and a molecular weight of 453.67 g/mol. Its IUPAC name is (3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium.

Molecular Properties

Compound Name(3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium
PubChem CID172806364
Molecular FormulaC27H50O3P+
Molecular Weight453.67 g/mol
Exact Mass453.35
IUPAC Name(3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium
SMILESCCCCCCCCCCc1ccc([P+](O)(O)O)c(C)c1CCCCCCCCCC
InChIInChI=1S/C27H50O3P/c1-4-6-8-10-12-14-16-18-20-25-22-23-27(31(28,29)30)24(3)26(25)21-19-17-15-13-11-9-7-5-2/h22-23,28-30H,4-21H2,1-3H3/q+1
InChIKeyDBDGFOUWRUULDG-UHFFFAOYSA-N
XLogP7.73
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-3,4-dioctylbenzene
CID 175311687
3,4-diheptyl-2-hexylphenol
CID 66866250
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
3,4,9,10-tetradodecylpicene
CID 58426518
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
(2,3-dihexyl-6-nonylphenyl)methanamine
CID 161402444
2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol
CID 70404380
molybdenum;2,3,4-tri(nonyl)phenol;dihydrochloride
CID 175333196
1,2,3,4-tetrabutylbenzene
CID 11220391

Frequently Asked Questions

What is the IUPAC name of (3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium?
The IUPAC name of (3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium (CID 172806364) is (3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium.
What is the SMILES notation for (3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium?
The canonical SMILES for (3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium is CCCCCCCCCCc1ccc([P+](O)(O)O)c(C)c1CCCCCCCCCC.
What is the InChIKey of (3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium?
The InChIKey is DBDGFOUWRUULDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O3P/c1-4-6-8-10-12-14-16-18-20-25-22-23-27(31(28,29)30)24(3)26(25)21-19-17-15-13-11-9-7-5-2/h22-23,28-30H,4-21H2,1-3H3/q+1.
What are the key properties of (3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium?
(3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium has a molecular weight of 453.67 g/mol, XLogP of 7.73, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-didecyl-2-methylphenyl)-trihydroxyphosphanium is sourced from PubChem (CID 172806364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).