anisole;1H-imidazole;methyl(trioctyl)phosphanium

C35H66N2OP+ — CID 174834352

IUPACanisole;1H-imidazole;methyl(trioctyl)phosphanium
SMILESCCCCCCCC[P+](C)(CCCCCCCC)CCCCCCCC.COc1ccccc1.c1c[nH]cn1
InChIInChI=1S/C25H54P.C7H8O.C3H4N2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-8-7-5-3-2-4-6-7;1-2-5-3-4-1/h5-25H2,1-4H3;2-6H,1H3;1-3H,(H,4,5)/q+1;;
InChIKeyUFVHQKVDTPWWJW-UHFFFAOYSA-N
MW561.90 g/mol
LogP11.82
Rot. Bonds22

About anisole;1H-imidazole;methyl(trioctyl)phosphanium

anisole;1H-imidazole;methyl(trioctyl)phosphanium (PubChem CID 174834352) has the molecular formula C35H66N2OP+ and a molecular weight of 561.90 g/mol. Its IUPAC name is anisole;1H-imidazole;methyl(trioctyl)phosphanium.

Molecular Properties

Compound Nameanisole;1H-imidazole;methyl(trioctyl)phosphanium
PubChem CID174834352
Molecular FormulaC35H66N2OP+
Molecular Weight561.90 g/mol
Exact Mass561.49
IUPAC Nameanisole;1H-imidazole;methyl(trioctyl)phosphanium
SMILESCCCCCCCC[P+](C)(CCCCCCCC)CCCCCCCC.COc1ccccc1.c1c[nH]cn1
InChIInChI=1S/C25H54P.C7H8O.C3H4N2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-8-7-5-3-2-4-6-7;1-2-5-3-4-1/h5-25H2,1-4H3;2-6H,1H3;1-3H,(H,4,5)/q+1;;
InChIKeyUFVHQKVDTPWWJW-UHFFFAOYSA-N
XLogP11.82
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.90
LogP ≤ 511.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze anisole;1H-imidazole;methyl(trioctyl)phosphanium 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

1H-imidazole;octan-2-amine
CID 22649828
anisole;1-chloropentane
CID 174500344
triheptyl(methyl)phosphanium
CID 87447401
1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672
1-methoxy-4-[1-(4-methoxyphenyl)heptyl]benzene
CID 57185259
decan-2-yloxybenzene
CID 12838331
anisole;hexadecan-2-one
CID 167511071
dodecyl-dimethyl-phenylphosphanium chloride
CID 22117723
anisole;ethyl 2-methylpropanoate
CID 177064087
3-ethylheptanoic acid;1H-imidazole
CID 175118598
diphenylphosphinate;trihexyl(methyl)phosphanium
CID 18979396

Frequently Asked Questions

What is the IUPAC name of anisole;1H-imidazole;methyl(trioctyl)phosphanium?
The IUPAC name of anisole;1H-imidazole;methyl(trioctyl)phosphanium (CID 174834352) is anisole;1H-imidazole;methyl(trioctyl)phosphanium.
What is the SMILES notation for anisole;1H-imidazole;methyl(trioctyl)phosphanium?
The canonical SMILES for anisole;1H-imidazole;methyl(trioctyl)phosphanium is CCCCCCCC[P+](C)(CCCCCCCC)CCCCCCCC.COc1ccccc1.c1c[nH]cn1.
What is the InChIKey of anisole;1H-imidazole;methyl(trioctyl)phosphanium?
The InChIKey is UFVHQKVDTPWWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54P.C7H8O.C3H4N2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-8-7-5-3-2-4-6-7;1-2-5-3-4-1/h5-25H2,1-4H3;2-6H,1H3;1-3H,(H,4,5)/q+1;;.
What are the key properties of anisole;1H-imidazole;methyl(trioctyl)phosphanium?
anisole;1H-imidazole;methyl(trioctyl)phosphanium has a molecular weight of 561.90 g/mol, XLogP of 11.82, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;1H-imidazole;methyl(trioctyl)phosphanium is sourced from PubChem (CID 174834352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).