chloromethylbenzene;tributylphosphanium;chloride

C19H35Cl2P — CID 160545991

IUPACchloromethylbenzene;tributylphosphanium;chloride
SMILESCCCC[PH+](CCCC)CCCC.ClCc1ccccc1.[Cl-]
InChIInChI=1S/C12H27P.C7H7Cl.ClH/c1-4-7-10-13(11-8-5-2)12-9-6-3;8-6-7-4-2-1-3-5-7;/h4-12H2,1-3H3;1-5H,6H2;1H
InChIKeyIWABMHOFAWUZFF-UHFFFAOYSA-N
MW365.37 g/mol
LogP4.03
Rot. Bonds10

About chloromethylbenzene;tributylphosphanium;chloride

chloromethylbenzene;tributylphosphanium;chloride (PubChem CID 160545991) has the molecular formula C19H35Cl2P and a molecular weight of 365.37 g/mol. Its IUPAC name is chloromethylbenzene;tributylphosphanium;chloride.

Molecular Properties

Compound Namechloromethylbenzene;tributylphosphanium;chloride
PubChem CID160545991
Molecular FormulaC19H35Cl2P
Molecular Weight365.37 g/mol
Exact Mass364.19
IUPAC Namechloromethylbenzene;tributylphosphanium;chloride
SMILESCCCC[PH+](CCCC)CCCC.ClCc1ccccc1.[Cl-]
InChIInChI=1S/C12H27P.C7H7Cl.ClH/c1-4-7-10-13(11-8-5-2)12-9-6-3;8-6-7-4-2-1-3-5-7;/h4-12H2,1-3H3;1-5H,6H2;1H
InChIKeyIWABMHOFAWUZFF-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze chloromethylbenzene;tributylphosphanium;chloride 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

chloromethylbenzene;ruthenium
CID 161305198
chloromethylbenzene;methane
CID 174969037
CID 18435300
CID 18435300
chloromethylbenzene;N-methylmethanamine
CID 21478070
chloromethylbenzene;1,2-dichloroethane
CID 160867492
1,4-bis(bromomethyl)benzene;tributylphosphanium
CID 19032175
benzene;benzylbenzene;chloromethylbenzene;ethylbenzene
CID 157380192
CID 174879273
CID 174879273
chloromethylbenzene;formaldehyde
CID 157080705
chloromethylbenzene;propanoyl chloride
CID 160925981
butyl(diphenyl)phosphanium;carbanide;dichlororuthenium
CID 155931991
hexakis(decane);ethylbenzene
CID 173398562

Frequently Asked Questions

What is the IUPAC name of chloromethylbenzene;tributylphosphanium;chloride?
The IUPAC name of chloromethylbenzene;tributylphosphanium;chloride (CID 160545991) is chloromethylbenzene;tributylphosphanium;chloride.
What is the SMILES notation for chloromethylbenzene;tributylphosphanium;chloride?
The canonical SMILES for chloromethylbenzene;tributylphosphanium;chloride is CCCC[PH+](CCCC)CCCC.ClCc1ccccc1.[Cl-].
What is the InChIKey of chloromethylbenzene;tributylphosphanium;chloride?
The InChIKey is IWABMHOFAWUZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27P.C7H7Cl.ClH/c1-4-7-10-13(11-8-5-2)12-9-6-3;8-6-7-4-2-1-3-5-7;/h4-12H2,1-3H3;1-5H,6H2;1H.
What are the key properties of chloromethylbenzene;tributylphosphanium;chloride?
chloromethylbenzene;tributylphosphanium;chloride has a molecular weight of 365.37 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylbenzene;tributylphosphanium;chloride is sourced from PubChem (CID 160545991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).