5,6-dibutyloctadecan-5-ylphosphanium chloride

C26H56ClP — CID 3019009

IUPAC5,6-dibutyloctadecan-5-ylphosphanium chloride
SMILESCCCCCCCCCCCCC(CCCC)C([PH3+])(CCCC)CCCC.[Cl-]
InChIInChI=1S/C26H55P.ClH/c1-5-9-13-14-15-16-17-18-19-20-22-25(21-10-6-2)26(27,23-11-7-3)24-12-8-4;/h25H,5-24,27H2,1-4H3;1H
InChIKeyCFOMZAAERAKKKC-UHFFFAOYSA-N
MW435.16 g/mol
LogP6.83
Rot. Bonds21

About 5,6-dibutyloctadecan-5-ylphosphanium chloride

5,6-dibutyloctadecan-5-ylphosphanium chloride (PubChem CID 3019009) has the molecular formula C26H56ClP and a molecular weight of 435.16 g/mol. Its IUPAC name is 5,6-dibutyloctadecan-5-ylphosphanium chloride.

Molecular Properties

Compound Name5,6-dibutyloctadecan-5-ylphosphanium chloride
PubChem CID3019009
Molecular FormulaC26H56ClP
Molecular Weight435.16 g/mol
Exact Mass434.38
IUPAC Name5,6-dibutyloctadecan-5-ylphosphanium chloride
SMILESCCCCCCCCCCCCC(CCCC)C([PH3+])(CCCC)CCCC.[Cl-]
InChIInChI=1S/C26H55P.ClH/c1-5-9-13-14-15-16-17-18-19-20-22-25(21-10-6-2)26(27,23-11-7-3)24-12-8-4;/h25H,5-24,27H2,1-4H3;1H
InChIKeyCFOMZAAERAKKKC-UHFFFAOYSA-N
XLogP6.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.16
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

5,6-dibutyldodecan-5-ol
CID 91807952
5,6-dibutylicosan-5-amine;hydroiodide
CID 173158305
5,6-dibutylhexadecan-5-amine;hydroiodide
CID 173158056
5,6-dibutyldocosan-5-amine;hydrobromide
CID 173159826
5,6-dibutylicosan-5-ylazanium bromide
CID 3014489
5,5-dibutyl-6-propyltetradecane
CID 151501472
5,6-dibutyldodecan-5-yl(trioctyl)phosphanium
CID 118674362
20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
CID 91224963
9-butyl-10-pentyloctadecan-9-ol
CID 90871150
10-butyl-9-octyloctadecan-9-ol
CID 91405283
16-butyl-15-tetradecylhentriacontan-15-ol
CID 175499953
11,11,12-tributyloctacosan-10-amine
CID 87948518

Frequently Asked Questions

What is the IUPAC name of 5,6-dibutyloctadecan-5-ylphosphanium chloride?
The IUPAC name of 5,6-dibutyloctadecan-5-ylphosphanium chloride (CID 3019009) is 5,6-dibutyloctadecan-5-ylphosphanium chloride.
What is the SMILES notation for 5,6-dibutyloctadecan-5-ylphosphanium chloride?
The canonical SMILES for 5,6-dibutyloctadecan-5-ylphosphanium chloride is CCCCCCCCCCCCC(CCCC)C([PH3+])(CCCC)CCCC.[Cl-].
What is the InChIKey of 5,6-dibutyloctadecan-5-ylphosphanium chloride?
The InChIKey is CFOMZAAERAKKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55P.ClH/c1-5-9-13-14-15-16-17-18-19-20-22-25(21-10-6-2)26(27,23-11-7-3)24-12-8-4;/h25H,5-24,27H2,1-4H3;1H.
What are the key properties of 5,6-dibutyloctadecan-5-ylphosphanium chloride?
5,6-dibutyloctadecan-5-ylphosphanium chloride has a molecular weight of 435.16 g/mol, XLogP of 6.83, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibutyloctadecan-5-ylphosphanium chloride is sourced from PubChem (CID 3019009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).