(4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride

C22H40ClO3P — CID 70517027

IUPAC(4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride
SMILESCCCCCCCCCCCCc1ccc(C[P+](CO)(CO)CO)cc1.[Cl-]
InChIInChI=1S/C22H40O3P.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)17-26(18-23,19-24)20-25;/h13-16,23-25H,2-12,17-20H2,1H3;1H/q+1;/p-1
InChIKeyHSIDAKLJDBDYBI-UHFFFAOYSA-M
MW418.99 g/mol
LogP2.52
Rot. Bonds16

About (4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride

(4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride (PubChem CID 70517027) has the molecular formula C22H40ClO3P and a molecular weight of 418.99 g/mol. Its IUPAC name is (4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride.

Molecular Properties

Compound Name(4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride
PubChem CID70517027
Molecular FormulaC22H40ClO3P
Molecular Weight418.99 g/mol
Exact Mass418.24
IUPAC Name(4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride
SMILESCCCCCCCCCCCCc1ccc(C[P+](CO)(CO)CO)cc1.[Cl-]
InChIInChI=1S/C22H40O3P.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)17-26(18-23,19-24)20-25;/h13-16,23-25H,2-12,17-20H2,1H3;1H/q+1;/p-1
InChIKeyHSIDAKLJDBDYBI-UHFFFAOYSA-M
XLogP2.52
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 52.52
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

(2S)-2-amino-3-(4-hexylphenyl)propan-1-ol
CID 66563404
(2S)-2-amino-3-(4-undecylphenyl)propan-1-ol;hydrochloride
CID 66563411
2-(4-heptylphenyl)propane-1,3-diol
CID 14527851
1-butyl-4-nonylbenzene
CID 59545302
benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride
CID 158311168
2-amino-2-(4-octylphenyl)ethanol
CID 19881300
(2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol
CID 11645021
2-amino-1-(4-octylphenyl)propane-1,3-diol
CID 135162597
(4-heptylphenyl)borane
CID 123446258
CID 59759292
CID 59759292
2-amino-4-(4-octylphenyl)butan-1-ol;hydrochloride
CID 10064205
1-ethyl-4-octacosylbenzene
CID 175218304

Frequently Asked Questions

What is the IUPAC name of (4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride?
The IUPAC name of (4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride (CID 70517027) is (4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride.
What is the SMILES notation for (4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride?
The canonical SMILES for (4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride is CCCCCCCCCCCCc1ccc(C[P+](CO)(CO)CO)cc1.[Cl-].
What is the InChIKey of (4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride?
The InChIKey is HSIDAKLJDBDYBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H40O3P.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)17-26(18-23,19-24)20-25;/h13-16,23-25H,2-12,17-20H2,1H3;1H/q+1;/p-1.
What are the key properties of (4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride?
(4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride has a molecular weight of 418.99 g/mol, XLogP of 2.52, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride is sourced from PubChem (CID 70517027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).