4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid

C16H22Cl2NO2+ — CID 156686950

IUPAC4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid
SMILESO=C(O)CCC[N+]1(Cc2ccc(Cl)cc2Cl)CCCCC1
InChIInChI=1S/C16H21Cl2NO2/c17-14-7-6-13(15(18)11-14)12-19(8-2-1-3-9-19)10-4-5-16(20)21/h6-7,11H,1-5,8-10,12H2/p+1
InChIKeyCSPDZIWTMFMZHR-UHFFFAOYSA-O
MW331.26 g/mol
LogP4.36
Rot. Bonds6

About 4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid

4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid (PubChem CID 156686950) has the molecular formula C16H22Cl2NO2+ and a molecular weight of 331.26 g/mol. Its IUPAC name is 4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid
PubChem CID156686950
Molecular FormulaC16H22Cl2NO2+
Molecular Weight331.26 g/mol
Exact Mass330.10
IUPAC Name4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid
SMILESO=C(O)CCC[N+]1(Cc2ccc(Cl)cc2Cl)CCCCC1
InChIInChI=1S/C16H21Cl2NO2/c17-14-7-6-13(15(18)11-14)12-19(8-2-1-3-9-19)10-4-5-16(20)21/h6-7,11H,1-5,8-10,12H2/p+1
InChIKeyCSPDZIWTMFMZHR-UHFFFAOYSA-O
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid
CID 156686957
1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride
CID 88737595
4-[2-(2,4-dichlorophenyl)ethylamino]butanoic acid
CID 43377886
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702
4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 9151806
[(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid
CID 173128109
4-[4-chloro-2-(trifluoromethyl)phenyl]butanoic acid
CID 117108466
6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 119219944
2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
CID 134117071
2-[4-[2-(2,4-dichlorophenyl)acetyl]piperazin-1-yl]acetic acid
CID 43521392
3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839245

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid?
The IUPAC name of 4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid (CID 156686950) is 4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid.
What is the SMILES notation for 4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid?
The canonical SMILES for 4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid is O=C(O)CCC[N+]1(Cc2ccc(Cl)cc2Cl)CCCCC1.
What is the InChIKey of 4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid?
The InChIKey is CSPDZIWTMFMZHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21Cl2NO2/c17-14-7-6-13(15(18)11-14)12-19(8-2-1-3-9-19)10-4-5-16(20)21/h6-7,11H,1-5,8-10,12H2/p+1.
What are the key properties of 4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid?
4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid has a molecular weight of 331.26 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid is sourced from PubChem (CID 156686950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).