10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium

C35H44O2P+ — CID 122581135

IUPAC10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
SMILESCC1=CC(O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1O
InChIInChI=1S/C35H44O2P/c1-29-27-35(37)30(28-34(29)36)19-11-6-4-2-3-5-7-18-26-38(31-20-12-8-13-21-31,32-22-14-9-15-23-32)33-24-16-10-17-25-33/h8-10,12-17,20-25,27-28,34-37H,2-7,11,18-19,26H2,1H3/q+1
InChIKeyXSOOCSRNUHINKI-UHFFFAOYSA-N
MW527.71 g/mol
LogP7.10
Rot. Bonds14

About 10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium

10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium (PubChem CID 122581135) has the molecular formula C35H44O2P+ and a molecular weight of 527.71 g/mol. Its IUPAC name is 10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium.

Molecular Properties

Compound Name10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
PubChem CID122581135
Molecular FormulaC35H44O2P+
Molecular Weight527.71 g/mol
Exact Mass527.31
IUPAC Name10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
SMILESCC1=CC(O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1O
InChIInChI=1S/C35H44O2P/c1-29-27-35(37)30(28-34(29)36)19-11-6-4-2-3-5-7-18-26-38(31-20-12-8-13-21-31,32-22-14-9-15-23-32)33-24-16-10-17-25-33/h8-10,12-17,20-25,27-28,34-37H,2-7,11,18-19,26H2,1H3/q+1
InChIKeyXSOOCSRNUHINKI-UHFFFAOYSA-N
XLogP7.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexyl(triphenyl)phosphanium
CID 2724570
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
6-(4-butylphenyl)hexyl-triphenylphosphanium
CID 129304665
triphenyl(11-phenylundecyl)phosphanium
CID 23583359
triphenyl(undecyl)phosphanium chloride
CID 22921220
dodecyl(triphenyl)phosphanium fluoride
CID 88725542
dodecyl(triphenyl)phosphanium iodide
CID 22245251
nonyl(triphenyl)phosphanium;phosphane;bromide
CID 174988859
triphenyl(tetradecyl)phosphanium phenoxide
CID 18356136
octyl(triphenyl)phosphanium phenoxide
CID 18355967
triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440
butyl(triphenyl)phosphanium;phosphane;chloride
CID 172806882

Frequently Asked Questions

What is the IUPAC name of 10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium?
The IUPAC name of 10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium (CID 122581135) is 10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium.
What is the SMILES notation for 10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium?
The canonical SMILES for 10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium is CC1=CC(O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1O.
What is the InChIKey of 10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium?
The InChIKey is XSOOCSRNUHINKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O2P/c1-29-27-35(37)30(28-34(29)36)19-11-6-4-2-3-5-7-18-26-38(31-20-12-8-13-21-31,32-22-14-9-15-23-32)33-24-16-10-17-25-33/h8-10,12-17,20-25,27-28,34-37H,2-7,11,18-19,26H2,1H3/q+1.
What are the key properties of 10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium?
10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium has a molecular weight of 527.71 g/mol, XLogP of 7.10, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium is sourced from PubChem (CID 122581135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).