benzyl(triphenyl)phosphanium;octadecanoate

C43H57O2P — CID 22595223

IUPACbenzyl(triphenyl)phosphanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22P.C18H36O2/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1-20H,21H2;2-17H2,1H3,(H,19,20)/q+1;/p-1
InChIKeyPTNPFRXIMFWWHS-UHFFFAOYSA-M
MW636.90 g/mol
LogP10.18
Rot. Bonds21

About benzyl(triphenyl)phosphanium;octadecanoate

benzyl(triphenyl)phosphanium;octadecanoate (PubChem CID 22595223) has the molecular formula C43H57O2P and a molecular weight of 636.90 g/mol. Its IUPAC name is benzyl(triphenyl)phosphanium;octadecanoate.

Molecular Properties

Compound Namebenzyl(triphenyl)phosphanium;octadecanoate
PubChem CID22595223
Molecular FormulaC43H57O2P
Molecular Weight636.90 g/mol
Exact Mass636.41
IUPAC Namebenzyl(triphenyl)phosphanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22P.C18H36O2/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1-20H,21H2;2-17H2,1H3,(H,19,20)/q+1;/p-1
InChIKeyPTNPFRXIMFWWHS-UHFFFAOYSA-M
XLogP10.18
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.90
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl(triphenyl)phosphanium;octadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-butoxyphenyl)methyl-triphenylphosphanium acetate
CID 87191199
decanoate;phenylmercury(1+)
CID 70457724
heptanoate;triphenylsulfanium
CID 87067214
(4-nonylphenyl)methyl-triphenylphosphanium
CID 21284846
phenylazanium;undecanoate
CID 139301589
cyclopentyl(triphenyl)phosphanium;heptanoate
CID 19082498
cyclobutyl(triphenyl)phosphanium;heptanoate
CID 19082518
(4-octylphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175114821
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
cerium(3+);octanoate
CID 21123895
cerium(3+);tris(heptadecanoate)
CID 109374153
disodium;dodecylbenzene;hydrogen sulfate;octadecanoate
CID 67779751

Frequently Asked Questions

What is the IUPAC name of benzyl(triphenyl)phosphanium;octadecanoate?
The IUPAC name of benzyl(triphenyl)phosphanium;octadecanoate (CID 22595223) is benzyl(triphenyl)phosphanium;octadecanoate.
What is the SMILES notation for benzyl(triphenyl)phosphanium;octadecanoate?
The canonical SMILES for benzyl(triphenyl)phosphanium;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl(triphenyl)phosphanium;octadecanoate?
The InChIKey is PTNPFRXIMFWWHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22P.C18H36O2/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1-20H,21H2;2-17H2,1H3,(H,19,20)/q+1;/p-1.
What are the key properties of benzyl(triphenyl)phosphanium;octadecanoate?
benzyl(triphenyl)phosphanium;octadecanoate has a molecular weight of 636.90 g/mol, XLogP of 10.18, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triphenyl)phosphanium;octadecanoate is sourced from PubChem (CID 22595223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).