6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium

C32H36O3P+ — CID 175395448

IUPAC6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium
SMILESCC(OCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C32H35O3P/c1-26(27-21-22-31(33)32(34)25-27)35-23-13-2-3-14-24-36(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,15-22,25-26H,2-3,13-14,23-24H2,1H3,(H-,33,34)/p+1
InChIKeyKWMVZVWCKHENRR-UHFFFAOYSA-O
MW499.61 g/mol
LogP6.73
Rot. Bonds12

About 6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium

6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium (PubChem CID 175395448) has the molecular formula C32H36O3P+ and a molecular weight of 499.61 g/mol. Its IUPAC name is 6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium.

Molecular Properties

Compound Name6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium
PubChem CID175395448
Molecular FormulaC32H36O3P+
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium
SMILESCC(OCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C32H35O3P/c1-26(27-21-22-31(33)32(34)25-27)35-23-13-2-3-14-24-36(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,15-22,25-26H,2-3,13-14,23-24H2,1H3,(H-,33,34)/p+1
InChIKeyKWMVZVWCKHENRR-UHFFFAOYSA-O
XLogP6.73
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-(1-ethoxyethoxy)pentyl-triphenylphosphanium
CID 71386152
10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide
CID 155520813
4-methoxybutyl(triphenyl)phosphanium
CID 86618875
4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol
CID 69295808
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
1-(1-hexoxyethyl)-4-phenylbenzene
CID 57158562
1-(1-hexadecoxyethyl)-4-phenylbenzene
CID 57138452
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
4-(1-but-2-ynoxyethyl)benzene-1,2-diol
CID 45092978
1-(1-octoxyethyl)-4-phenylbenzene
CID 57076117
1-(1-heptoxyethyl)-4-phenylbenzene
CID 57043639

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium?
The IUPAC name of 6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium (CID 175395448) is 6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium.
What is the SMILES notation for 6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium?
The canonical SMILES for 6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium is CC(OCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(O)c(O)c1.
What is the InChIKey of 6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium?
The InChIKey is KWMVZVWCKHENRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35O3P/c1-26(27-21-22-31(33)32(34)25-27)35-23-13-2-3-14-24-36(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,15-22,25-26H,2-3,13-14,23-24H2,1H3,(H-,33,34)/p+1.
What are the key properties of 6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium?
6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium has a molecular weight of 499.61 g/mol, XLogP of 6.73, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium is sourced from PubChem (CID 175395448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).