tributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride

C21H38ClO2P — CID 71414193

IUPACtributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride
SMILESCCCC[P+](CCCC)(CCCC)Cc1ccc(OC)c(OC)c1.[Cl-]
InChIInChI=1S/C21H38O2P.ClH/c1-6-9-14-24(15-10-7-2,16-11-8-3)18-19-12-13-20(22-4)21(17-19)23-5;/h12-13,17H,6-11,14-16,18H2,1-5H3;1H/q+1;/p-1
InChIKeyBGCDRFNYMWRGDO-UHFFFAOYSA-M
MW388.96 g/mol
LogP3.63
Rot. Bonds13

About tributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride

tributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride (PubChem CID 71414193) has the molecular formula C21H38ClO2P and a molecular weight of 388.96 g/mol. Its IUPAC name is tributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride.

Molecular Properties

Compound Nametributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride
PubChem CID71414193
Molecular FormulaC21H38ClO2P
Molecular Weight388.96 g/mol
Exact Mass388.23
IUPAC Nametributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride
SMILESCCCC[P+](CCCC)(CCCC)Cc1ccc(OC)c(OC)c1.[Cl-]
InChIInChI=1S/C21H38O2P.ClH/c1-6-9-14-24(15-10-7-2,16-11-8-3)18-19-12-13-20(22-4)21(17-19)23-5;/h12-13,17H,6-11,14-16,18H2,1-5H3;1H/q+1;/p-1
InChIKeyBGCDRFNYMWRGDO-UHFFFAOYSA-M
XLogP3.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.96
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-propylhexan-2-amine
CID 82987406
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
10-(3,4-dimethoxyphenyl)-9-hydroxydecan-5-one
CID 101095743
tributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium
CID 102183330
N-[(3,4-dimethoxyphenyl)methyl]octan-2-amine
CID 43085029
4-(3-chlorohexyl)-1,2-dimethoxybenzene
CID 64513550
4-(3-bromohexyl)-1,2-dimethoxybenzene
CID 64506935
1-[2-methoxy-4-(2-methylpropyl)phenyl]pentan-1-ol
CID 19010736
1-(4-methoxy-3-pentoxyphenyl)propan-2-amine
CID 54929182
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450

Frequently Asked Questions

What is the IUPAC name of tributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride?
The IUPAC name of tributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride (CID 71414193) is tributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride.
What is the SMILES notation for tributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride?
The canonical SMILES for tributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride is CCCC[P+](CCCC)(CCCC)Cc1ccc(OC)c(OC)c1.[Cl-].
What is the InChIKey of tributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride?
The InChIKey is BGCDRFNYMWRGDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38O2P.ClH/c1-6-9-14-24(15-10-7-2,16-11-8-3)18-19-12-13-20(22-4)21(17-19)23-5;/h12-13,17H,6-11,14-16,18H2,1-5H3;1H/q+1;/p-1.
What are the key properties of tributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride?
tributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride has a molecular weight of 388.96 g/mol, XLogP of 3.63, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(3,4-dimethoxyphenyl)methyl]phosphanium chloride is sourced from PubChem (CID 71414193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).