2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride

C35H65Cl2NO3 — CID 67127245

IUPAC2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cc1cc(Cl)ccc1OC(C)C(=O)O.[Cl-]
InChIInChI=1S/C25H54N.C10H11ClO3.ClH/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;1-6-5-8(11)3-4-9(6)14-7(2)10(12)13;/h5-25H2,1-4H3;3-5,7H,1-2H3,(H,12,13);1H/q+1;;/p-1
InChIKeyIQEWESRFQJQZGB-UHFFFAOYSA-M
MW618.82 g/mol
LogP8.02
Rot. Bonds24

About 2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride

2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride (PubChem CID 67127245) has the molecular formula C35H65Cl2NO3 and a molecular weight of 618.82 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride
PubChem CID67127245
Molecular FormulaC35H65Cl2NO3
Molecular Weight618.82 g/mol
Exact Mass617.43
IUPAC Name2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cc1cc(Cl)ccc1OC(C)C(=O)O.[Cl-]
InChIInChI=1S/C25H54N.C10H11ClO3.ClH/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;1-6-5-8(11)3-4-9(6)14-7(2)10(12)13;/h5-25H2,1-4H3;3-5,7H,1-2H3,(H,12,13);1H/q+1;;/p-1
InChIKeyIQEWESRFQJQZGB-UHFFFAOYSA-M
XLogP8.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide
CID 4233087
deuterio 2-(4-chloro-2-methylphenoxy)propanoate
CID 138402743
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid
CID 67631738
(2R)-N-[(2S)-butan-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 10516151
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
magnesium 2-(4-chloro-2-methylphenoxy)propanoate
CID 3015469
silver 2-(4-chloro-2-methylphenoxy)propanoate
CID 159374352
ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]propanoate
CID 47494461
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride (CID 67127245) is 2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cc1cc(Cl)ccc1OC(C)C(=O)O.[Cl-].
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride?
The InChIKey is IQEWESRFQJQZGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H54N.C10H11ClO3.ClH/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;1-6-5-8(11)3-4-9(6)14-7(2)10(12)13;/h5-25H2,1-4H3;3-5,7H,1-2H3,(H,12,13);1H/q+1;;/p-1.
What are the key properties of 2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride?
2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride has a molecular weight of 618.82 g/mol, XLogP of 8.02, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride is sourced from PubChem (CID 67127245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).